MARTINDALE'S THE REFERENCE DESK CHEMICAL & BIOCHEMICAL DATABASES

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Chemical & Biochemical Major Databases Chemical & Biochemical Specialized Databases Amino Acids Analytical Instruments by Compound ~ Annulenes Biocatalysis ~ Biochemicals ~ Biomass & Biofuels Carbohydrates/Carbohydrate Active Enzymes Chemical Compounds & Reactions ~ Chemical Synonyms/Acronyms Chemical Kinetics ~ Chemical-Material Compatibility Chemical Structures ~ Chemical Warfare Chiral Separation ~ Controlled Substances ~ Crystal Lattice Structure Drugs ~ Electrochemical Data Analysis Enzyme-Catalyzed Reactions ~ Ethylene Oxide Explosion Hazards - Chemicals etc. Gas ~ Geochemical ~ Hazardous Chemicals ~ Hetero Compounds Hydrogen Bonding ~ Lipids ~ Liquid Crystals Macromolecule Crystallization Macromolecules ~ Medical Chemistry Molecular Modeling & Structures Molecular Spectroscopic Data - Spectra Analysis NMR Solvents Oil, Crude Oil, Fuel & Lubricants ~ Organic Compounds Photographic ~ Plants/Phytochemical Polycyclic Aromatic Hydrocarbons ~ Pyrotechnics Smell ~ Solubility ~ Solvents ~ Steam Thermodynamics ~ Toxic Chemicals

Major Chemical & Biochemical Databases CHEMISTRY WEBBOOK - National Institute of Standards and Technology (NIST) Includes: "Gas phase thermochemical data; Condensed phase thermodynamic data; Phase change thermodynamic data; Reaction thermodynamic data; Gas phase ion energetics data; Gas phase ion cluster data; IR spectrum; Mass spectrum; UV/Vis spectrum; Vibrational & electronic energy levels; Constants of diatomic molecules & Fluid property data." For more information NIST WebBook; NIST ONLINE Reference Databases or NIST Home Page Examples of Databases Search's include Search for Species Data by Chemical Formula Search for Species Data by Chemical Name Search for Species Data by Ion Energetics Search for Species Data by Vibrational and Electronic Energy Level Search for Species Data by Molecular Weight Thermophysical Properties of Fluid Systems CHEMEXPER CHEMICAL DIRECTORY - ChemExper sprl, Belgium "...a database which currently lists more than 100 000 chemicals from an international range of suppliers..." Specialized Chemical & Biochemical Databases Amino Acids AMINO ACIDS (CHEMSCAPE CHIME PLUG-IN) - C.S. Gasser, Section of Molecular and Cellular Biology, Division of Biological Sciences, University of California, Davis Multimedia Tutorial (Text, Images & 3D Modeling). "3-D Images can be rotated or altered using your mouse!" For more information see Molecules and Stuctures Homepage; Molecular & Cellular Biology or Division of Biological Sciences Tutorials Include: Aliphatic Amino Acids Aromatic Amino Acids Polar but Uncharged Amino Acids Sulfur-Containing Amino Acids Charged Amino Acids AMINO ACIDS - Department of Chemistry, Freie Universität Berlin, Germany Multimedia Database. In English and German/Deutsch. For more information see the Department of Chemistry (English Version) or Fachbereich Chemie (Deutsch Version) AMINO ACID PROPERTIES - R.C. Beavis & D. Fenyñ, PROWL; hosted by the Rockefeller University Multimedia Databases & Tutorials (Text & Images). For more information see Prowl AMINO ACID REPOSITORY - Institute of Molecular Biotechnology, Jena, Germany Multimedia Databases & Tutorials (Text & Images). For more information see IMB JENA Image Library of Biological Macromolecules or the Institute of Molecular Biotechnology AMINO ACID SELECTOR (CHEMSCAPE CHIME PLUG-IN) - W. McClure, Carnegie Mellon Universtiy "The selection forms above each frame let you view each of the 20 amino acids using the Chemscape Chime Plug-in." For more information see Molecular Models for Biochemistry at CMU Analytical Instruments by Compound PERSON-PORTABLE ANALYTICAl (PPA) INSTRUMENTS DATABASE - Environmental Technology Centre, Centre de Technologie Environnementale, Environment Canada, Canada "Locate an instrument by compound OR Locate an instrument by name or by manufacture" "This database consists of a survey of commercially available person- portable analytical instruments." For more information see Spills Technology Databases; Databases & Software or the Environmental Technology Centre Annulenes ANNULENES (CHEMSCAPE CHIME PLUG-IN) - DCU CHIME Project, School of Chemical Sciences, Dublin City University, Dublin, Ireland Multimedia Tutorial (Text & Images). For more information see The DCU CHIME Pages, Visitor Access Page or the School of Chemical Sciences Home Page Biocatalysis/Biodegradation BIOCATALYSIS/BIODEGRADATION PATHWAYS - Maintained by L. Ellis & L. Wackett, University of Minnesota Multimedia Database (Text & Images). "Microbial biocatalytic reactions and biodegradation pathways primarily for xenobiotic, chemical compounds." For more information see the College of Biological Sciences Biochemicals BIOCHEMICAL & ORGANIC NOMENCLATURE, SYMBOLS & TERMINOLOGY - International Union of Biochemistry and Molecular Biology (NC-IUBMB); Material prepared by: G.P. Moss, Department of Chemistry, Queen Mary and Westfield College, U.K. For more information see the Department of Chemistry Some examples include Enzyme Nomenclature EC 1 Oxidoreductase Nomenclature EC 5 Isomerases Nomenclature of Electron-Transfer Proteins EC 2 Transferase Nomenclature Biomass & Biofuels BIOMASS FEEDSTOCK COMPOSITION AND PROPERTIES DATABASE - Biofuels, Office of Transportation Technologies, Department of Energy "This Web site is designed to make data on chemical composition and physical properties of various biomass resources available to energy professionals in the scientific and engineering community..." Includes: Agricultural Residues; Hardwood; Herbaceous Energy Crops; Softwood; etc. For more information see For Researchers or Biomass NEW CROPS OILSEED DATABASE (MICROSOFT EXPLORER 5+ ONLY) - National Center for Agricultrural Utilization Research Multimedia Database (Text & Images). "...chemical composition of 15,738 seed accessions..." For more information see Research Projects or the National Center for Agricultrural Utilization Research Carbohydrates/Carbohydrate Active Enzymes CARBOHYDRATE ACTIVE ENZYMES - Architecture et Fonction des Macromolécules Biologiques, Centre National de la Recherche Scientifique, France In English & French/Français. "...The CAZy database describes the families of structurally-related catalytic and carbohydrate-binding modules (or functional domains) of enzymes that degrade, modify, or create glycosidic bonds..." SWEET II - A. Bohne-Lang, Molecular Modeling, Central Sectroscopy Department, German Cancer Research Center (DKFZ), Heidelberb, Germany "Sweet is a program for constructing 3D models of saccharids from their sequences using standard nomenclature. " For more information see the Andreas Bohne-Lang's Home Page; Central Sectroscopy Department - Molecular Modeling or DKFZ Chemical Compounds & Reactions C1DB: DATABASE OF CO+H2 REACTION - Combinatorial Catalysis Group, National Institute of Advanced Industrial Science and Technology (AIST), Japan Multimedia Database (Text & Imges). In English & Japanese. For more information see National Institute of Advanced Industrial Science and Technology CHEMICAL COMPOUNDS: ABBREVIATIONS (ABKÜRZUNGEN CHEMISCHER VERBINDUGEN) - Department of Chemistry, Freie Universität Berlin, Germany Database using abbreviations of Chemical Compounds. In English and German/Deutsch. For more information see the Department of Chemistry (English Version) or Fachbereich Chemie (Deutsch Version) CHEMICAL: COMPOUND INDEX/SUBSTANZ-INDEX - Department of Chemistry, Freie Universität Berlin, Germany Multimedia Database. In English & German/Deutsch. For more information see the Department of Chemistry (English Version) or Fachbereich Chemie (Deutsch Version) THE NCI ENHANCED DATABASE BROWSER MARK II - Wolf-D. Ihlenfeldt & M.C. Nicklaus, The J. Gasteiger Research Group, Computer-Chemie-Centrum and Institut für Organische Chemie (Institute for Organic Chemistry), Universität Erlangen-Nürnberg, Erlangen, Bundesrepublik Deutschland (Germany) "...A WWW browser to the new and enlarged NCI database (250.000 compounds) with all kinds of nifty output features and links to other services for continued processing..." For more information see Services; Techniques for Organic Reactions, Visualization, and Spectroscopy; Computer-Chemie-Centrum (Computer Chemistry Center) or the Institut für Organische Chemie (Institute for Organic Chemistry) Chemical Synonyms/Acronyms CHEMICAL ACRONYMS DATABASE - Indiana University Science Libraries, University of Indiana "A database of over 11,000 items linked to the full forms of the words." For more information see Searching the Acronyms Database; ChemInfo CHEMICAL COMPOUNDS - ACRONYMS (AKRONYME) - Department of Chemistry, Freie Universität Berlin, Germany Searchable Database using abbreviations of Chemical Compounds. In English and German/Deutsch. "An acronym is a word formed from the initial letters of the words of a compound term". Examples include: NMR - Nuclear Magnetic Resonance. For more information see the Department of Chemistry (English Version) or Fachbereich Chemie (Deutsch Version) CHEMICAL SYNONYMS DATABASE - Environmental Technology Centre, Centre de Technologie Environnementale, Environment Canada, Canada "This database is used to find synonyms of a chemical name and to find the standard IUPAC (International Union of Pure and Applied Chemistry) name for that chemical." For more information see Spills Technology Databases; Databases & Software or the Environmental Technology Centre

Chemical Kinetics FOR CHEMICAL KINETICS DATABASES, CALCULATORS & APPLETS SEE CHEMISTRY CALCULATORS: KINETICS & CHEMICAL KINETICS OR SEE CHEMISTRY CALCULATORS: THERMODYNAMICS AN EXAMPLE CHEMICAL KINETICS DATABASE - National Institute of Standards and Technology (NIST) "...includes essentially all reported kinetics results for thermal gas-phase chemical reactions..." "...contains in excess of 38,000 separate reaction records for over 11,700 distinct reactant pairs..." For more information see NIST ONLINE Reference Databases or NIST Home Page Chemical-Material Compatibility CHEMICAL/MATERIAL COMPATIBILITY DATABASE - Cole-Parmer Instrument Company Includes: "Material Selected; Interacting with the Chemical; Has a Compatibility Level of." For more information see Technical Information - Chemical Resistance or the Cole-Parmer Instrument Company Chemical Structures CHEM ID PLUS - Division of Specialized Information Services, NLM Multimedia Database (Text & Images). A database of over "360,000" chemical records & over "170,000" chemical structures." For more information see Chemical Information; Toxicology and Environmental Health; Division of Specialized Information Services (SIS) or the National Library of Medicine (NLM) OSIRIS PROPERTY EXPLORER - B. Bart & R. Müller, Switzerland Multimedia Database (Text & Images). In English & German/Deutsch. "...lets you draw chemical structures and calculates on-the-fly various drug-relevant properties whenever a structure is valid. Prediction results are valued and color coded..." "...Specific information about individual properties include: Toxicity Risk Assessment; cLogP Prediction; Solubility Prediction; Molecular Weights; Fragment-based Drug-Likeness Prediction; Overall Drug-Likeness Score, etc..." For more information see Organic-Chemistry.org; Organische-chemie.ch or Reto Müller's Homepage SUPERLIST - HAZARDOUS SUBSTANCES DATABANK STRUCTURES: (CHEMSCAPE CHIME PLUG-IN) - Division of Specialized Information Services, NLM Multimedia Database (Text & Images). For more information see Chemical Information; Toxicology and Environmental Health; Division of Specialized Information Services (SIS) or the National Library of Medicine (NLM) Chemical Warfare Agents CHEMICAL WARFARE AGENTS - DATABASE - Mitretek Systems Multimedia Database (Text & Images). Includes "...Structure, Formula, etc..." For more information see Mitretek Systems CHEMICAL WARFARE AGENTS - DATABASE - Centers for Disease Control and Prevention (CDC) Multimedia Database (Text & Images). Include: "...Toxicology, Medical Management, etc..." For more information see the CDC CHEMICAL WARFARE AGENTS - INDEX - Division of Specialized Information Services, NLM Multimedia Index (Text & Images). For more information see Toxicology Special Topics; Toxicology and Environmental Health; Division of Specialized Information Services (SIS) or the National Library of Medicine (NLM) Chiral Separation CHIRAL HPLC APPLICATIONS ONLINE - Regis Technologies, Inc. "...contains over 400 chiral HPLC chromatograms and their conditions..." For more information see Chiral Products or Regis Technologies, Inc. CHIRAL SEPARATION - ChromTech AB, Sweden Multimedia (Test & Images). "A comprehensive searchable application guide to chiral chromatography (HPLC). Hundreds of chiral separations (with chromatograms) of drugs and other substances on CHIRAL-AGP, CHIRAL-CBH and CHIRAL-HSA." For more information see ChromTech Databases include Chiral Applications, search by: NAME Some Examples include Acidic Drugs (carboxylic acids) Beta-Blockers Chiral Applications, search by: FORMULA Controlled Substances CONTROLLED SUBSTANCE SCHEDULE - Diversion Control Program, Drug Enforcement Agency (DEA), Department of Justice Multimedia Database (Text & Images). For more information see Controlled Substance Home Page or the Diversion Control Program Crystal Lattice Structure FOR MORE DATABASES USING JAVA APPLETS SEE THE CALCULATORS CENTER: CHEMISTRY - CRYSTALLOGRAPHY CRYSTAL LATTICE STRUCTURE - Center for Computational Materials Science, Materials Science and Technology Division, Naval Research Laboratory (NRL) Multimedia Database (Text & Images). "This page offers a concise index of common crystal lattice structures." For more information see the Center for Computational Materials Science or the Naval Research Laboratory (NRL) Some examples include Index by Strukturbericht Designation Index by Pearson Symbol Index by Space Group Drugs FOR CASES, COURSES & DATABASES SEE THE PHARMACY, PHARMACOLOGY & TOXICOLOGY CENTER FOR DRUG & MEDICINE DATABASES SEE THE PHARMACY, PHARMACOLOGY & TOXICOLOGY CENTER: PRESCRIPTION, OTC, VITAMIN, HERBAL & MEDICINAL PLANTS Electrochemical Data Analysis ELECTROCHEMICAL DATA ANALYSIS: DATA ANALYSIS FOR STEADY-STATE VOLTAMMETRY - J. Alden, The Compton Group, Physical & Theoretical Chemistry Laboratory, Oxford University, U.K. "This data analysis service permits the analysis of steady-state experimental data (limiting currents or halfwave potentials) at: Spherical electrodes; Microdisc electrodes; Rotating Disc electrodes; Channel electrodes; Channel microband electrodes & Channel microband electrode arrays." For more information see Data Analysis Services; The Compton Group or the Physical & Theoretical Chemistry Laboratory ELECTROCHEMICAL SIMULATOR - J. Alden, The Compton Group, Physical & Theoretical Chemistry Laboratory, Oxford University, U.K. "The user enters the relevant parameters via a number of forms on the web page and then clicks 'Run Solver' to begin the simulation. The results are returned as..." For more information see Data Analysis Services; The Compton Group or the Physical & Theoretical Chemistry Laboratory

Enzyme-Catalyzed Reactions THERMODYNAMICS OF ENZYME-CATALYZED REACTIONS DATABASE - R.N. Goldberg, Y.B. Tewari, & M. Tung, Biotechnology Division, National Institute of Standards and Technology (NIST) "The data presented herein is limited to direct equilibrium and calorimetric measurements performed on these reactions under in vitro conditions." For more information Thermophysical and Thermochemical; NIST ONLINE Reference Databases or NIST Home Page Ethylene Oxide ETHYLENE OXIDE USER'S GUIDE - Produced through the cooperative efforts of Hoechst Celanese PolyesterIntermediates, Occidental Chemical Corporation, Shell Chemical Company and SunCompany, Inc. and hosted by The Hoechst Celanese Corporation "The purpose of this guide is to provide users of Ethylene Oxide (EO) with a summary of the essential information needed to safely handle this important chemical product." For more information see Ethyleneoxide Explosion Hazards - Chemicals etc. EXPLOSION HAZARD DATABASE FOR ENERGETIC MATERIALS - Department of Physicsl Chemistry, National Institute Of Materials and Chemical Research (NIMC), National Institute of Advanced Industrial Science and Technology (AIST), Japan Multimedia Database (Text & Imges). In English & Japanese. For more information see National Institute Of Materials and Chemical Research (NIMC) or the National Institute of Advanced Industrial Science and Technology (AIST) GAS EXPLOSIONS - Department of Physicsl Chemistry, National Institute Of Materials and Chemical Research (NIMC), National Institute of Advanced Industrial Science and Technology (AIST), Japan Multimedia Database (Text & Imges). In English & Japanese. "This database contains the systematically edited data for explosion hazards of gaseous materials; edited data consist of both original ones of NIMC and common ones." For more information see National Institute Of Materials and Chemical Research (NIMC) or the National Institute of Advanced Industrial Science and Technology (AIST) Gas FOR GAS - MIXTURES, DYNAMICS, EXPLOSIONS, IGNITION ETC. SEE THE CALCULATOR CENTER - CHEMISTRY: GAS OR THE CALCULATOR CENTER - ENGINEERING: MECHANICAL ENGINEERING - GAS FOR THERMODYNAMICS SEE THE CALCULATOR CENTER - CHEMISTRY: THERMODYNAMICS OR THE CALCULATOR CENTER - ENGINEERING: MECHANICAL ENGINEERING - THERMODYNAMICS Geochemical FOR MORE GEOCHEMICAL DATABASES SEE THE GEOSCIENCE CENTER GEOCHEMICAL EARTH REFERENCE MODEL (GERM) - GERM Steering Committee: D. Anderson, L. Derry, W. McDonough, H. Shaw, H. Staudigel, W. White & A. Zindler, and hosted by EarthRef.org "...contains summary data on the geochemistry of all reservoirs in the Earth..." For more information see EarthRef Databases; EarthRef.org

Hazardous Chemicals FOR HAZARDUS CHEMICAL DATABASES SEE THE PUBLIC HEALTH CENTER: HAZARDUS SUBSTANCES & TOXIC MATERIALS FOR TOXICOLGY & CLINICAL TOXICOLOGY SEE THE PHARMACY CENTER: TOXICOLOGY SOME EXAMPLES INCLUDE CERCLA/EPCRA REPORTABLE QUANTITIES: RQ CALCULATOR - J. DiCerbo, A. Leslie, K. Erskine & F. Baes, Office of Environmental Policy and Guidance, RCRA/CERCLA Division (EH-413), Department of Energy "...This program simplifies the calculation of whether a release exceeds a chemical's reportable quantity. The program will calculate the amount of the regulated substance released, compare the resulting value to the chemical's RQ, and advise the user as to whether or not a notification must be made..." Includes: What Was Released; Find the RQ for a Hazardous or Extremely Hazardous Substance; Who to Contact and DOE Guidance. "CERCLA: Comprehensive Environmental Response, Compensation, and Liability Act" "EPCRA: Emergency Planning and Community Right-to-Know Act" For more information see the Environmental Policy and Assistance Tools; DOE Office of Environmental Policy and Assistance or the DOE Office of Environmental, Safety and Health CHEMICAL ANALYTICAL METHODS: INDEX OF SAMPLING AND ANALYTICAL METHODS - OSHA Technical, OSHA, U.S. Department of Labor Multimedia Guidelines/Database (Text & Images). "An alphabetical list of chemicals that have either a validated or partially validated OSHA method. Some chemicals may be listed by their common synonym..." Includes: "Substance and Method Number (Matrix, Target Concentration, Procedure, Recommended Air Volume and Sampling Rate, Status of Method, General Discussion etc....); CAS Number(s); Instrument/Sampler." For more information see Sampling and Analytical Methods; Sampling and Analysis; Subject Index or OSHA HAZARDOUS CHEMICAL DATABASE - J.K. Hardy, Department of Chemistry, The University of Akron "This database will allow the user to retreive information for any of over 1300 hazardous chemicals based on a keyword search." For more information see HORDENET; Chemistry Department or the The Buchtel College of Arts and Sciences HAZARDOUS MATERIALS GUIDE FOR FIRST RESPONDERS - CHEMICALS DATABASE (PDF) - U.S. Fire Administration, Federal Emergency Management Agency (FEMA) For more information see Hazardous Materials Guide for First Responders; Hazardous Materials Publications; Hazardous Materials; U.S. Fire Administration or FEMA NIOSH/OSHA/DOE HEALTH GUIDELINES - OSHA Technical, OSHA, U.S. Department of Labor Multimedia Guidelines/Database (Text & Images). "Guidelines summarize pertinent information about chemicals for workers and employers as well as for physicians, industrial hygienists, and other occupational safety and health professionals who may need such information to conduct effective occupational safety and health programs." For more information see Subject Index or OSHA Hetero Compounds HIC-UP: HETERO COMPOUNDS (CHEMSCAPE CHIME PLUG-IN) - G.J. Kleywegt, Hetero-compound Information Centre - Uppsala, Department of Molecular Biology, Uppsala Universitet (University), Sweden Multimedia Database (Text & Images). Includes over 3,500 Hetero Compounds. "Welcome to the Hetero-compound Information Centre - Uppsala, a freely-accessible resource for structural biologists dealing with hetero-compounds ("small molecules"). " For more information see Uppsala Universitet THE PERIODIC TABLE HETERO COMPONENTS ELEMENT BROWSER - Institute of Molecular Biotechnology, Jena, Germany For more information see The IMB Jena Image Library Hetero Components Database; IMB Image Library of Biological Macromolecules or the Institute of Molecular Biotechnology THE IMB JENA IMAGE LIBRARY HETERO COMPONENTS DATABASE - Institute of Molecular Biotechnology, Jena, Germany For more information see the IMB Image Library of Biological Macromolecules or the Institute of Molecular Biotechnology Hydrogen Bonding NONCOVALENT BOND FINDER (CHEMSCAPE CHIME 2 PLUG-IN) - E. Martz, Department of Microbiology, University of Massachusetts, Amherst, MA "Quickly finds hydrogen bonded atom pairs between chains, between protein and ligand, etc." "This site requires Chime 2 and Netscape Navigator 4, and is designed for a Navigator window of at least 800 x 600 resolution." For more information see Chime Resources; Chime & Protein Explorer: Molecular Visualization Freeware or Eric Martz's Home Page Lipids LIPID THERMOTROPIC PHASE TRANSITIONS DATABASE (LIPDAT) - M. Caffrey, D.S. Kerr & R. Koynovam, Department of Chemistry, Ohio State University A National Database. "LIPIDAT is a relational database of thermodynamic and associated information on lipid mesophase and crystal polymorphic transitions. There are 19,957 records in LIPIDAT. The database includes lipid molecular structures. " For more information see the Department of Chemistry Liquid Crystals LIQCRYST ONLINE - Institut für Organische Chemie, Universität Hamburg, Hamburg, Bundesrepublik Deutschland (Germany) "LiqCryst Online offers free access to the structures and the LC Registration numbers of more than 70000 compounds. Further, about 5000 compounds can be displayed with the full set of data." Macromolecule Crystallization BIOLOGICAL MACROMOLECULE CRYSTALLIZATION DATABASE AND THE NASA ARCHIVE FOR PROTEIN CRYSTAL GROWTH DATA - Biotechnology Division, NIST "The current version of the BMCD includes 3258 crystal entries from 2297 biological macromolecules for which diffraction quality crystals have been obtained." For more information see Biotechnology Division; NIST Online Reference Databases or the Physics Laboratory, National Institute of Standards and Technology Examples of Databases include Macromolecule Name List for BMCD Space Groups Chemical Additive List Crystallization Methods Macromolecules FOR MORE DATABASES SEE THE BIOSCIENCE CENTER: PROTEINS, NUCLEIC ACIDS ETC. DATABASES PDB - Research Collaboratory for Structural Bioinformatics (RCSB) "...the single worldwide repository for the processing and distribution of 3-D biological macromolecular structure data..." For more information see Research Collaboratory for Structural Bioinformatics (RCSB) PDBsum - Biomolecular Structure and Modelling Unit, University College London, U.K. Multimedia Database (Text & Images). "...A database of the known 3D structures of proteins and nucleic acids..." For more information see Biomolecular Structure and Modelling Group Home Page or the Department of Biochemistry and Molecular Biology IMB JENA IMAGE LIBRARY OF BIOLOGICAL MACROMOLECULES - Institute of Molecular Biotechnology, Jena, Germany "...is aimed at a better dissemination of information on three-dimensional biopolymer structures with an emphasis on visualization and analysis...." For more information see Institute of Molecular Biotechnology Examples from over "20" Image Databases include The Base Pair Directory Helix and bending analysis of nucleic acid double helix structures MACROMOLECULAR VIEWER (CHIME) - A. Baucom & H. Ungar, Department of Chemistry, Cabrillo College, Aptos, California Multimedia Database (Text & Images). For more information see Computers in Chemistry at Cabrillo College; Department of Chemistry or Cabrillo College Medical Chemistry FOR RELATED DATABASES SEE THE PHARMACY, PHARMACOLOGY AND TOXICOLOGY CENTER

Molecular Modeling & Structures DATABASES PDB - Research Collaboratory for Structural Bioinformatics (RCSB) "...the single worldwide repository for the processing and distribution of 3-D biological macromolecular structure data..." For more information see Research Collaboratory for Structural Bioinformatics (RCSB) PDBsum - Biomolecular Structure and Modelling Unit, University College London, U.K. Multimedia Database (Text & Images). "...A database of the known 3D structures of proteins and nucleic acids..." For more information see Biomolecular Structure and Modelling Group Home Page or the Department of Biochemistry and Molecular Biology 3D COORDINATES FOR CHEMICAL STRUCTURES - Wolf-D. Ihlenfeldt & M.C. Nicklaus, The J. Gasteiger Research Group, Computer-Chemie-Centrum and Institut für Organische Chemie (Institute for Organic Chemistry), Universität Erlangen-Nürnberg, Erlangen, Bundesrepublik Deutschland (Germany) Multimedia Database (Text & Images). "Obtain quality 3D coordinates for your own chemical structures..." For more information see Services; Techniques for Organic Reactions, Visualization, and Spectroscopy; Computer-Chemie-Centrum (Computer Chemistry Center) or the Institut für Organische Chemie (Institute for Organic Chemistry) DIATOMIC MOLECULE SPECTRUM SIMULATION - C. Western, School of Chemistry, University of Bristol, U.K. For more information see Colin Western's Home Page DRUG STRUCTURE DATABASE: 3-D - NIH "The Three-dimensional Drug Structure Databank consists of a collection of experimental and approved therapeutic agents whose structures have been experimentally determined or built using molecular modeling methods". For more information see NIH Molecular Modeling (Text Version) INORGANIC STRUCTURE DATABASE: CRYSTAL STRUCTURE DATA FOR COMMON IONS, MOLECULES, AND COMPLEXES INCLUDING METALLOPROTEINS AND THEIR METAL SITES - S. Wherland, Department of Chemistry, Washington State University Multimedia Database (Text & Images). For more information see Scot Wherland's Inorganic Chemistry Teaching Resources INORGANIC CHEMISTRY IMAGE DATABASE: FORMULA INDEX - 1300 INORGANIC MOLECULES - D.F. Shiver and P.W. Atkins, Chemistry Information Technology Centre, Department of Chemistry, Oxford University, U.K. Multimedia Database (Text & Images). For more information see the Chemistry Information Technology Centre or the Department of Chemistry Databases can also be accessed by Numbered Structures Figure Index INTERACTIVE 2D TO 3D MOLECULAR CONVERTER - MolSoft L.L.C. "...ICM 2D to 3D converter convertion functionality allows construction of icm molecular objects from smiles-strings and creates optimized 3D structures using MMFF atom type assignment and force-field optimization..." For more information see MolSoft L.L.C. MOLECULAR DATABASE - Reciprocal Net "...a distributed database used by research crystallographers to store information about molecular structures...& is funded by the National Science Foundation (NSF)..." MOLECULAR DATABASE WITHOUT TRANSITION ELEMENTS/BANQUE DE MOLÉCULES ET D'IONS NE CONTENANT PAS D'ÉLÉMENTS DE TRANSITION (CHIME PLUG-IN) - G. Dupuis, Lycée Faidherbe de LILLE, France In French/Français & English. "This database contains about sixty files in .pdb format that describe the geometric characteristics of simple inorganic molecules..." Multimedia Database (Text & Images). For more information see Chimie Generale & Organique; Les COURS en LIGNE des PROFESSEURS MOLECULAR LIBRARY VIEWERS (CHIME) - H. Ungar, Department of Chemistry, Cabrillo College, Aptos, California Multimedia Database (Text & Images). "A collection of over 400 "live" molecular models, including almost all commonly studied compounds..." For more information see Computers in Chemistry at Cabrillo College; Department of Chemistry or Cabrillo College MOLECULAR MODEL SEARCH (JAVA APPLET) - D. Woodcock, Department of Chemistry, Okanagan University College, British Columbia, Canada Multimedia Database. For more information see Molecular Models in .pdb Form or the Department of Chemistry MOLECULAR MODELING DATABASE (MMDB) - National Center for Biotechnology Information, National Library of Medicine, NIH "The Structure Group at NCBI has created an up-to-date database of 3-dimensional macromolecular structures along with a rich set of tools for comparing and visualizing structures and sequences..." For more information see the National Center for Biotechnology Information MOLECULAR MODELS FOR BIOCHEMISTRY (CHEMSCAPE CHIME PLUG-IN) - W. McClure, Carnegie Mellon Universtiy Multimedia (Text, Images & 3D Modeling). For more information see Chime Resources Tutorial examples include: Introduction to Glycolysis Intermediates Introduction to TCA Cycle Intermediates MOLECULAR MODELS IN .pdb FORM - D. Woodcock, Department of Chemistry, Okanagan University College, British Columbia, Canada Multimedia Database (.pdb Text & Images). For more information see the Department of Chemistry MOLECULAR STRUCTURE CALCULATIONS - Department of Chemistry, Colby College, Waterville, Maine Multimedia Database (Text & Images). The Molecular Structure Input Form will allow you to calculate molecular properties such as bond lengths, angles, atomic charges, the dipole moment, bond orders, and molecular orbital energies. For more information see Department of Chemistry, Colby College, Waterville, Maine MOLECULAR VIEWING GALLERY (CHEMSCAPE CHIME PLUG-IN) - DCU CHIME Project, School of Chemical Sciences, Dublin City University, Dublin, Ireland Multimedia Tutorial (Text & Images). "The viewing gallery currently contains over 280 molecules, organised alphabetically and viewable in pairs in adjacent viewing frames." For more information see The DCU CHIME Pages, Visitor Access Page or the School of Chemical Sciences Home Page MOLÉCULES INTERACTIVES - BIENVENUS À L'ARPE - S. Pereck, Université Pierre & Marie Curie French/Français. Includes: "Glucose_virtuel; Structure et dynamique molécularies en biologie; Biochimie des protéines etc..." For more information see the Université Pierre & Marie Curie OSIRIS PROPERTY EXPLORER - B. Bart & R. Müller, Switzerland Multimedia Database (Text & Images). In English & German/Deutsch. "...lets you draw chemical structures and calculates on-the-fly various drug-relevant properties whenever a structure is valid. Prediction results are valued and color coded..." "...Specific information about individual properties include: Toxicity Risk Assessment; cLogP Prediction; Solubility Prediction; Molecular Weights; Fragment-based Drug-Likeness Prediction; Overall Drug-Likeness Score, etc..." For more information see Organic-Chemistry.org; Organische-chemie.ch or Reto Müller's Homepage THE DUNDEE PRODRG SERVER - D. van Aalten, Department of Biochemistry, University of Dundee, Dundee, Scotland, U.K. "...will convert coordinates for small molecules in PDB format to the following topology formats: GROMOS, GROMACS, WHAT IF, CNS, O, SHELX, HEX and MOL2. In addition, coordinates for hydrogen atoms are generated..." For more information see Biocrystallomputing at the University of Dundee MOLECULES OF THE WEEK/MONTH MOLECULE OF THE WEEK (MOTW ARCHIVE) - American Chemical Society Multimedia Database (Text & Images). For more information see the American Chemical Society MOLECULES OF THE MONTH - P. May, School of Chemistry, University of Bristol, U.K. Multimedia Database (Text & Images). For more information see School of Chemistry INDEX FOR MOLECULAR VISUALIZATION RESOURCES (CHIME) MOLECULAR VISUALIZATION RESOURCES (CHEMSCAPE CHIME PLUG-IN) - A Visitor-Maintained Indices (VMI) Site by Eric Martz and Trevor D. Kramer; Server courtesy Philip Bourne and the San Diego Supercomputer Center Multimedia Database (Text & Images). For more information see Chime Resources; Chime & Protein Explorer: Molecular Visualization Freeware or Eric Martz's Home Page

Molecular Spectroscopic Data Spectra Analysis FOR SPECTROSCOPY CALCULATORS/TOOLS SEE THE CHEMISTRY CALCULATORS: SPECTROSCOPY BIOMAGRESBANK (BMRB) - BioMagResBank (BMRB), Department of Biochemistry, University of Wisconsin, Madison, Wisconsin "A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids" For more information see Department of Biochemistry CHEMISTRY WEBBOOK - National Institute of Standards and Technology (NIST) Includes: "Gas phase thermochemical data; Condensed phase thermodynamic data; Phase change thermodynamic data; Reaction thermodynamic data; Gas phase ion energetics data; Gas phase ion cluster data; IR spectrum; Mass spectrum; UV/Vis spectrum; Vibrational & electronic energy levels; Constants of diatomic molecules & Fluid property data." For more information NIST WebBook; NIST ONLINE Reference Databases or NIST Home Page COMPUTED SPECTRAL DATA 3D-VISUALIZAION (COMSPEC 3D) - F. Oellien & Wolf-D. Ihlenfeldt, The J. Gasteiger Research Group, Computer-Chemie-Centrum and Institut für Organische Chemie (Institute for Organic Chemistry), Universität Erlangen-Nürnberg, Erlangen, Bundesrepublik Deutschland (Germany) "...an online service for the calculation and visualization of Infrared and Raman spectra and corresponding normal modes..." For more information see Services; Techniques for Organic Reactions, Visualization, and Spectroscopy; Computer-Chemie-Centrum (Computer Chemistry Center) or the Institut für Organische Chemie (Institute for Organic Chemistry) DIATOMIC CALCULATIONS: EQUATIONS AND UNDERPINNING THEORY - Atomic Energy Levels Data Center and Data Center on Atomic Transition Probabilities and Line Shapes, NIST For more information see Molecular Spectroscopic Data; NIST Physics Laboratory Physical Reference Data or the National Institute of Standards and Technology (NIST) DXYPLOT: A JAVA APPLET FOR VIEWING SPECTROSCOPIC DATA - W.S. York, Complex Carbohydrate Research Center, Department of Biochemistry and Molecular Biology, University of Georgia "...Perform detailed examinations and comparisons of various types of spectra (including Mass spectra and NMR spectra) and chromatographic data..." For more information see William S. York's Home Page or the Complex Carbohydrate Research Center INTEGRATED SPECTRIAL DATA BASE SYSTEM FOR ORGANIC COMPOUNDS (SDBS) - National Institute of Advanced Industrial Science and Technology (AIST), Japan Multimedia Database (Text & Imges). In English & Japanese. "Search Compounds; Search NMR & MS; & Display Spectra" "SDBS is an integrated spectral database system for organic compounds, which includes 6 different types of spectra under a directory database of the compounds." For more information see National Institute of Advanced Industrial Science and Technology (AIST) IR SPECTRA SIMULATION - J. Schuur, P. Selzer & M.C. Hemmer, The J. Gasteiger Research Group, Computer-Chemie-Centrum and Institut für Organische Chemie (Institute for Organic Chemistry), Universität Erlangen-Nürnberg, Erlangen, Bundesrepublik Deutschland (Germany) For more information see Services; Techniques for Organic Reactions, Visualization, and Spectroscopy; Computer-Chemie-Centrum (Computer Chemistry Center) or the Institut für Organische Chemie (Institute for Organic Chemistry) FREQUENCIES FOR OBSERVED INTERSTELLAR MOLECULAR MICROWAVE TRANSITIONS - Atomic Energy Levels Data Center and Data Center on Atomic Transition Probabilities and Line Shapes, NIST For more information see Molecular Spectroscopic Data; NIST Physics Laboratory Physical Reference Data or the National Institute of Standards and Technology (NIST) MOLECULAR SPECTRAL DATABASE FOR MICROWAVES: DIATOMIC, TRIATOMIC & HYDROCARBON SPECTRAL DATABASES - National Institute of Standards and Technology (NIST) "...Each of the databases covers primarily the microwave region with some data available for the radio frequency region..." For more information see the NIST Physics Laboratory Physical Reference Data or the National Institute of Standards and Technology (NIST) NMRSHIFTDB - Sponsored by: The Max Planck Institute of Chemical Ecology Multimedia Database (Text & Images). "...an open-source, open-access, open-submission, open-content web database for chemical structures and their nuclear magnetic resonance data...." SPECTRA LIBRARY - AVS Science and Technology Society and Hosted by the American Intitute of Physics (AIP) For more information see the AVS Reference Guide; American Intitute of Physics or the AVS Science and Technology Society WAVENUMBER CALIBRATION TABLES FROM HETERODYNE FREQUENCY MEASUREMENTS - G. Maki and Joseph S. Wells, National Institute of Standards and Technology (NIST) Multimedia Database (Text & Images). "...Wavenumber Tables for Calibration of Infrared Spectrometers..." For more information see High-Accuracy Molecular (Spectroscopy) Wavelengths; Optical Frequency Measurements Group; Time & Frequency Division or the National Institute of Standards and Technology (NIST) X-RAY PHOTOELECTRON SPECTROSCOPY DATABASE - C.D. Wagner, A.V. Naumkin, A. Kraut-Vass, J.W. Allison, C.J. Powell, J.R. Rumble Jr., National Institute of Standards and Technology (NIST) "...the database contains over 19,000 line positions, chemical shifts, doublet splittings, and energy separations of photoelectron and Auger-electron lines..." For more information see NIST Standard Reference Data Web Server; NIST ONLINE Reference Databases or NIST Home Page NMR Solvents NMR SOLVENTS - Institut für Chemie, Universität Potsdamm, Bundesrepublik Deutschland (Germany) For more information see Tools; Spectroscopic Tools; NMR Home Page or the Institut für Chemie

Oil, Crude Oil, Fuel & Lubricants A CATALOGUE OF CRUDE OIL AND OIL PRODUCT PROPERTIES (WORLD WIDE) - Environmental Technology Centre/ Centre de Technologie Environnementale, Environment Canada, Canada "This catalogue provides data on various physical-chemical properties of crude oils and petroleum products. The properties that are reported are those which will likely determine the environmental behaviour and effects of spilled oil. The oils are arranged in alphabetical order." For more information see Spills Technology Databases; Databases & Software or the Environmental Technology Centre LUBRICANTS DATABASE - Royal Dutch/Shell Group Includes Lubricant Recommendations for: "Automotive/Trucking; Aviation; Food Industry; Greases; Industrial; Marine; Metalworking; Railroad etc..." Shell Lubricants or Shell LUBRICANT RECOMMENDATIONS - DATABASE - BP Australia, BP p.l.c. VERY VERY VERY EXTENSIVE. Includes Lubricant Recommendations for: "Cars; Commerical Vehicles; Motor Cycles; Marine Engines, Motors...; Farm Machinery, Tractors...; Earthmoving, Construction & Industrial Equipment; etc..." For more information see BP Lubricants; BP Products; BP Australia or BP Organic Compounds BORDWELL PKA TABLE (ACIDITY IN DMSO) - H. J. Reich, Divison of Organic Chemistry, Department of Chemistry, University of Wisconsin, Madison, Wisconsin Multimedia Database (Text & Images). For more information see Drawing Chemical Structures; Hans J. Reich's Home Page or the Divison of Organic Chemistry INTEGRATED SPECTRIAL DATA BASE SYSTEM FOR ORGANIC COMPOUNDS (SDBS) - National Institute of Advanced Industrial Science and Technology (AIST), Japan Multimedia Database (Text & Imges). In English & Japanese. "SDBS is an integrated spectral database system for organic compounds, which includes 6 different types of spectra under a directory database of the compounds." For more information see National Institute of Advanced Industrial Science and Technology (AIST) ORGANISCHE CHEMIE (ORGANIC CHEMISTRY DATABASES) - B. Bart & R. Müller, Switzerland Multimedia Databases (Text & Images). In German/Deutsch & English. For more information see Reto Müller's Homepage ORGANIC COMPOUNDS DATABASE - Database has been compiled by Harold M. Bell at Virginia Tech and hosted by the Department of Chemistry, Colby College, Waterville, Maine Multimedia Database (Text & Images). For more information see Department of Chemistry, Colby College, Waterville, Maine ORGANIC & BIOCHEMICAL NOMENCLATURE, SYMBOLS & TERMINOLOGY - International Union of Pure & Applied Chemistry (IUPAC); Material prepared by: G.P. Moss, Department of Chemistry, Queen Mary and Westfield College, U.K. For more information see the Department of Chemistry Some examples include Glossary of Organic Class Names Basic Terminology of Stereochemistry Nomenclature for Spiro Compounds Nomenclature of Fused and Bridged Fused Ring Systems Von Baeyer nomenclature TECHNIQUES FOR ORGANIC REACTIONS, VISUALIZATION, AND SPECTROSCOPY - The J. Gasteiger Research Group, Computer-Chemie-Centrum and Institut für Organische Chemie (Institute for Organic Chemistry), Universität Erlangen-Nürnberg, Erlangen, Bundesrepublik Deutschland (Germany) For more information see Techniques for Organic Reactions, Visualization, and Spectroscopy Home Page; Computer-Chemie-Centrum (Computer Chemistry Center) or the Institut für Organische Chemie (Institute for Organic Chemistry) Some examples of Databases include Interactive Watermarking of 3D Chemical Structure Sets Interactive Quantitative Structure Fragmentation GIF/PNG-Creator for 2D Plots of Chemical Structures OrbVis - Calculation and 3D Visualization of Orbitals Photographic Chemicals THE FORMULARY - B. Burton "Formulary (106+ formulas and growing) " For more information see Bjorn Burtons Amateur Photographic Science Page

Plants/Phytochemical PHYTOCHEMICAL AND ETHNOBOTANICAL DATABASES - J. Duke & S. Beckstrom-Sternberg, National Germplasm Resources Laboratory, Agriculture Research Service, USDA Multimedia Databases (Text & Images). Includes: Browsable databases; Specific Queries of the Phytochemeco Database and Other Databases of Interest. Examples of different database searches include Plant Choices - Phytochemeco Databases (i.e., enter "Apple" or "Carrot") Search for Plants with a Chosen Chemical (i.e., enter "Calcium") Chemicals with a lethal dose (LD) value Search for Plants containing chemicals with a particular activity Search for Plants plants for a given ethnobotanical use (i.e., Plants used for healing WOUNDS) Polycyclic Aromatic Hydrocarbon POLYCYCLIC AROMATIC HYDROCARBON STRUCTURE INDEX - L.C. Sander & S.A. Wise, Chemical Science and Technology Laboratory, Analytical Chemistry Division, NIST Multimedia Database (Text & Images). "...is presented as an aid in the identification of the chemical structures and nomenclature of 660 common (and not so common) polycyclic aromatic hydrocarbons (PAHs)." For more information see NIST ONLINE Reference Databases Pyrotechnics PYROTECHNICS CHEMICAL & COMPOSITIONS DATABASE - Rocky Mountain Pyrotechnics Guild For more information see the Rocky Mountain Pyrotechnics Guild Smell FLAVORNET - T.E. Acree & H. Arn, Department of Food Science, Cornell University Multimedia Database (Text & Images). Over "700" odorants listed. "...contains a compilation of aroma compounds sorted by their chromatographic and sensory properties..." Includes: "...Kovats RI, Ethyl Ester RI, Odorants, Odors, Odor Classes, etc...." For more information see Flavornet's Home Page; Flavornet's Orginal Home Page; Terry E. Acree's Home Page; Geneva: Food Science & Technology Department or Welcome to Cornell Food Science ODOR MOLECULES DATABASE - Sense Lab Project, Shepherd Lab., Yale University School of Medicine Multimedia Databases (Text & Images). For more information see the The SenseLab Project Solubility IUPAC-NIST SOLUBILITY DATABASE - Data compiled and evaluated by the International Union of Pure and Applied Chemistry (IUPAC) and the Web database distributed by the Measurement Services Division, National Institute of Standards and Technology (NIST) Multimedia Database (Text & Images). "... Mutual solubilities and liquid-liquid equilibria of binary, ternary and quaternary systems are presented. Typical solvents and solutes include water, sea water, heavy water, inorganic compounds, and a variety of organic compounds..." "...There are over 30,000 solubility measurements, compiled from 11 volumes of the IUPAC Solubility Data Series. There are about 1028 chemical substances in the database and 3,619 systems,..." For more information see NIST Standard Reference Data Web Server; NIST Online Databases; NIST ONLINE Reference Databases or NIST Home Page Solvents SOLVENT SUBSTITUTION DATA SYSTEM - Enviro$en$e, Environmental Protection Agency and the Strategic Environmental Research and Development Program For more information see Enviro$en$e Examples of other databases include Search: Integrated Solvent Substitution Data System (ISSDS) Search: Hazardous Solvent Substitution Data System (HSSDS) SOLV-DB - National Center for Manufacturing Sciences "The purpose of SOLV-DB is to help you find a wide variety of data on solvents quickly and easily." For more information see National Center for Manufacturing Sciences Steam PROPERTIES OF WATER AND STEAM (WEBMATHEMATICA) - B.G. Higgins, Department of Chemical Engineering & Materials Science, College of Engineering, University of California, Davis VERY EXTENSIVE. For more information see webMathematica in Chemical Engineering; Brian G. Higgins' Home Page or the Department of Chemical Engineering & Materials Science SMART STEAM (H2O) TABLE (JAVA APPLET) - S. Bhattacharjee, Department of Mechanical Engineering, College of Engineering, San Diego State University VERY EXTENSIVE. "Find the phase and the complete state using this smart steam table." For more information see Thermodynamics Software - TEST-Map - The TEST Tree; Utility Applets; The Expert System for Thermodynamics; Subrata (Sooby) Bhattacharjee's Home Page or the Department of Mechanical Engineering SATURATED STEAM TABLES CALCULATOR - M. J. Rocchetti VERY EXTENSIVE. "This calculator is used to compute the thermodynamic properties of saturated steam..." For more information see Michael J. Rocchetti's Home Page PROPERTIES OF WATER AND STEAM (WEBMATHEMATICA) - B.G. Higgins, Department of Chemical Engineering & Materials Science, College of Engineering, University of California, Davis VERY EXTENSIVE. For more information see webMathematica in Chemical Engineering; Brian G. Higgins' Home Page or the Department of Chemical Engineering & Materials Science THERMOPHYSICAL PROPERTIES OF FLUID SYSTEMS - National Institute of Standards and Technology (NIST) VERY VERY EXTENSIVE. Calculators: JavaScript & Java Applets for Graphs. Includes: Thermophysical property data (Density, Specific volume, Cp, Cv, Enthalpy, Internal energy, Entropy, Sound speed) for 16 Fluids (Water, Nitrogen, Oxygen, Carbon Dioxide, Methane, Ethane, Propane, Helium, Ammonia, Methane, difluoro (R32), Ethane, 2,2-dichloro-1,1,1-trifluoro- (R123), Ethane, pentafluoro- (R125) and Ethane, 1,1,1,2-tetrafluoro- (R134a)). For more information see Chemistry WebBook; NIST WebBook; NIST ONLINE Reference Databases or NIST Home Page Thermodynamics FOR THERMODYNAMCIS DATABASES, CALCULATORS & APPLETS SEE CHEMISTRY CALCULATORS: THERMODYNAMICS Toxic Chemicals FOR TOXIC CHEMICAL DATABASES SEE THE PUBLIC HEALTH CENTER: HAZARDUS SUBSTANCES & TOXIC MATERIALS FOR TOXICOLGY & CLINICAL TOXICOLOGY SEE THE PHARMACY CENTER: TOXICOLOGY

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