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MARTINDALE'S
THE REFERENCE DESK CHEMICAL & BIOCHEMICAL DATABASES |
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US/Pacific: Friday, May 9, 2008
Sydney, Australia: Saturday, May 10, 2008 File Download Time Calculator Author, E-Mail, Privacy Policy & Disclaimer |
NIST Chemistry WebBook includes:
Phase Change Thermodynamic Data; Reaction Thermodynamic Cata; Gas Phase Ion Energetics Data; Gas Phase Ion Cluster Data; IR Spectrum; Mass Spectrum; UV/Vis Spectrum; Vibrational & Electronic Energy Levels; Group Additivity Based Estimates; Constants of Diatomic Molecules & Fluid Property Data; etc..."
SPECIALIZED CHEMICAL & BIOCHEMICAL DATABASES
Amino Acids Properties Database includes:
CAS Registry Number; Chemical structure; Other names; Phase change data; Reaction thermochemistry data; Gas phase ion energetics data; Ion clustering data; Mass Spectrum; SI Units or Calorie-based Units; etc..." AMINO ACID PROPERTIES - R.C. Beavis & D. Fenyñ, PROWL; hosted by the Rockefeller University Multimedia Amino Acids Properties Database (Text, Images & 3D Modeling). Amino Acids Properties Database includes:
Solvent accessibility of AA in known protein structures; Protecting groups used in peptide synthesis; Common Postranslational Modifications; Suggested amino acid substitutions; Physico-Chemical properties; etc..." AMINO ACIDS (CHEMSCAPE CHIME PLUG-IN) - C.S. Gasser, Section of Molecular and Cellular Biology, Division of Biological Sciences, University of California, Davis Multimedia Teaching Modules (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 AMINO ACIDS - Institut für Chemie (Institute of Chemistry), Freie Universität Berlin, Germany Multimedia Amino Acids Teaching Modules (Text, Images & 3D Modeling). In English and German/Deutsch. For more information see the Institute of Chemistry (English Version) or Institut für Chemie (Deutsch Version) |
"...The database lists features of the instruments that are relevant to spill responders. These include address of the manufacturer and distributor, instrument model, physical principle of detection, compounds detected..." For more information see Spills Technology Databases; Databases & Software or the Environmental Technology Centre Biocatalysis - Biodegradation
Biocatalysis Database & Biodegradation Database
"...Individual reactions and metabolic pathways are presented with information on the starting and intermediate chemical compounds, the organisms that transform the compounds, the enzymes, and the genes..." Biochemical & Organic Nomenclature
Biomass & Biofuels
Biomass Feedstock Composition Database contains over 150 biomass samples
BIOMASS ENERGY COST CALCULATORS (SPREADSHEETS OPEN ONLINE WITH EXCEL, iWORK-NUMBERS, IBM LOTUS SYMPHONY, NEOOFFICE, OPENOFFICE CALC, ETC.) - B. Jenkins, Department of Biological and Agricultural Engineering, College of Engineering, University of California, Davis VERY VERY VERY...EXTENSIVE. Biomass Energy Cost Calculators
Generic Biomass Power Plant Model Calculator INPUT Values include:
Fule Heating Value; etc..."
Biomass Combined Heat and Power Calculator Biomass Combined Heat and Power Calculator INPUT Values include:
Fuel Ash Concentration; etc..."
Aggregate Sales Price for Heat..." Financing; etc. Biomass Gasification - Power Generation Model Calculator Biomass Gasification - Power Generation Model Calculator INPUT Values include:
Gas Cleaning System Capital Cost; Power Generation/Interconnect System Capital Cost; etc..."
Clean Gas Molecular Mass; Clean Gas Density; Clean Gass Lower Heating Value; etc..."; etc. Carbohydrates, Glycosciences, Glycomics, Saccharides
CARBOHYDRATE ACTIVE ENZYMES (CAZy) - Architecture et Fonction des Macromolécules Biologiques, Centre National de la Recherche Scientifique, France Multimedia Carbohydrate-Active Enzymes Database (Text & Images). In English & French/Français. Carbohydrate-Active Enzymes (CAZy) Database
Polysaccharide Lyases Families Database; Carbohydrate Esterases Families Database; Carbohydrate-Binding Module Database; Genomes Database (Protein sequences deduced from genome sequencing efforts and that belong to CAZy)..." Saccharides SWEET II - A. Bohne-Lang, Molecular Modeling, Central Sectroscopy Department, German Cancer Research Center (DKFZ), Heidelberb, Germany Multimedia Saccharides Database (Text, Images & 3D Modeling). "...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 Glycosciences GLYCO 3D - CERMAV-CNRS, France Multimedia Glycosciences Databases (Text & Images). Glycosciences Databases include:
Oligosaccharides Database; Polysaccharides Database; Lectines Database; Glycosyltransferases Database; Gag binding proteins Database..." GLYCOSCIENCES TOOLS - A. Bohne-Lang, Molecular Modeling, Central Sectroscopy Department, German Cancer Research Center (DKFZ), Heidelberb, Germany Multimedia Glycosciences Tools (Text, Images, 3D Modeling, Calculators). For more information see the Andreas Bohne-Lang's Home Page; Central Sectroscopy Department - Molecular Modeling or DKFZ
GlycoFragments Calculator "...calculates and displays the main fragments (Band C-, Z- and Y-, A- and X-ions) of oligosaccharides that should occur in MSspectra..." LiGraph LiGraph: "...Convert a sugar graph to ASCII IUPAC sugar nomenclature or as a graph..." Glyvicinity Glyvicinity: "...Analysis of Amino Acids in the Vicinity of Carbohydrate Residues contained in the Protein Data Bank..." |
CHEMICAL COMPOUNDS: ABBREVIATIONS (ABKÜRZUNGEN CHEMISCHER VERBINDUGEN) - Institut für Chemie (Institute of Chemistry), Freie Universität Berlin, Germany In English and German/Deutsch. Multimedia Abbreviations of Chemical Compounds Database (Text & Images). For more information see the Institute of Chemistry (English Version) or Institut für Chemie (Deutsch Version) Chemical Compounds Database 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) Multimedia The NCI enhanced Database Browser Mark II (Text & Images). The NCI enhanced Database Browser Mark II
Reaction Database C1DB: C1-CATALYST DATABASE - Combinatorial Catalysis Group, Research Institite for Green Technology, National Institute of Advanced Industrial Science and Technology (AIST), Japan Multimedia Reaction Database (Text & Images). Available in English & Japanese. "...consists of a reaction data about the catalytic synthesis of EG, EtOH and AcOH from C1 compounds (CO, CH3OH) peformed in the project (in English) and a support database which contains analysis data, figures and documents (in Japanese)..." For more information see Research Information Data Base or the National Institute of Advanced Industrial Science and Technology Chemical Synonyms & Acronyms
CHEMICAL COMPOUNDS - ACRONYMS (AKRONYME) - Institut für Chemie (Institute of Chemistry), Freie Universität Berlin, Germany Multimedia Chemical Compounds: Acronyms & Abbreviations Database (Text & Images). Available in English and German/Deutsch. Chemical Compounds: Acronyms & Abbreviations Database consists "...f more than 12.000 acronyms...There is a bias towards acronyms used in chemistry or spectroscopy..." For more information see the Institute of Chemistry (English Version) or Institut für Chemie (Deutsch Version) Chemical Acronyms CHEMICAL ACRONYMS DATABASE - Chemistry Library, Indiana University Science Libraries, University of Indiana Multimedia Chemical Acronyms Database (Text & Images). For more information see Searching the Acronyms Database or the IUB Labraries: Chemistry Library Chemical Synonyms CHEMICAL SYNONYMS DATABASE - Environmental Technology Centre, Centre de Technologie Environnementale, Environment Canada, Canada Multimedia Chemical Synonyms Database (Text & Images). Chemical Synonyms 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 THERMODYNAMICS DATABASES, CALCULATORS & APPLETS SEE CHEMISTRY CALCULATORS: THERMODYNAMICS CHEMICAL KINETICS DATABASE - National Institute of Standards and Technology (NIST) Multimedia Chemical Kinetics Database (Text & Images). Chemical Kinetics Database
Chemical-Material Compatibility
Chemical-Material Compatibility Database
Select a Chemical which interacts with it; Results will give you a Compatibility Level
B = Good, Minor Effect, slight corrosionor discoloration; C = Fair, Moderate Effect, not recommended for continuous use; D = Severe Effect, not recommended for ANY use..." Chemical Structures
ChemIDplus Database contains:
Locator Codes; Structure; Molecular Weight ..." OSIRIS PROPERTY EXPLORER - B. Bart & R. Müller, Switzerland Multimedia Chemical Structures Database (Text, Images & 3D Modeling). Available in English & German/Deutsch. OSIRIS Property Explorer
cLogP Prediction; Solubility Prediction; Molecular Weights; Fragment-based Drug-Likeness Prediction; Overall Drug-Likeness Score, etc..." |
Chemical Warfare Clinical Teaching Modules include:
Chemistry of Other Military Chemical Compounds; Toxicity and Effects of Lethal Chemical Warfare Agents; Chemical Dissemination; etc..."
CHEMICAL WARFARE AGENTS - Centers for Disease Control and Prevention (CDC) Multimedia Chemical Warfare Agents Clinical Teaching Modules (Text & Images). Chemical Warfare Agent Teaching Modules include:
Signs and Symptoms of Exposure; etc.
Blood agents; Choking/lung/pulmonary agents; Dibenzoxazepine (CR); Hydrogen cyanide (AC); Incapacitating agents; Mustard gas; Ricin; Riot control agents/tear gas; Sarin (GB); VX; etc..." Chiral Separation & Chiral HPLC Applications
"...contains over 400 Chiral HPLC chromatograms and their conditions..." For more information see Chiral Chromatography; Chromatography or Regis Technologies, Inc. CHIRAL SEPARATION - ChromTech AB, Sweden Multimedia Chiral Separation (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 Controlled Substances
Controlled Substances Database
Crystal Lattice Structure
BILBAO CRYSTALLOGRAPHIC SERVER - Laboratorio de Materiales (LAMA), Universidad del País Vasco (EPV), Spain Multimedia Crystallographic Databases (Text & Images). Bilcao Crystallographic Server Subject Categories include:
Representation Theory Applications; Solid State Theory Applications; Subperiodic Groups: Layer, Rod and Frieze Groups Retrieval Tools; ICSDB (Inconmensurate Crystal Structure Database); etc..." CRYSTAL LATTICE STRUCTURE - Center for Computational Materials Science, Materials Science and Technology Division, Naval Research Laboratory (NRL) Multimedia Crystal Lattice Structure Database (Text & Images). Crystal Lattice Structure Database "...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) Drugs
FOR DRUG & MEDICINE DATABASES SEE THE PHARMACY, PHARMACOLOGY & TOXICOLOGY CENTER: PRESCRIPTION, OTC, VITAMIN, HERBAL & MEDICINAL PLANTS Electrochemical Data Analysis
"...This data analysis service permits the analysis of steady-state experimental data (limiting currents or halfwave potentials) at:
Channel Microband Electrodes & Channel Microband Electrode Arrays; Channel electrodes; etc..." |
Thermodynamics of Enzyme-Catalyzed Reactions
"...The data presented herein is limited to direct equilibrium and calorimetric measurements performed on these reactions under in vitro conditions. This is the principal thermodynamic information that is needed to determine the position of equilibrium of a given reaction..."
Ethylene Oxide
Ethylene Oxide Database
Explosion Hazards - Chemicals, etc.
Explosion Hazard Database
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 Gas Explosions Database (Text & Images). In English & Japanese. Gas Explosion Database
Evapolation Heat; Heat of Combustion; Stoichiometric Mixture; Explosion Limit in Air Mixture; Ignition Temperature; Flashing Temperature; Maximum Burning Velocity; Adiabatic Flame Temperature in Stoichiometric Mixture; Ignition Energy of Stoichiometric Mixture; Minimum Ignition Energy; Quenching Distance of Stoichiometric Mixture; Minimum Quenching Distance; Relative Detonation Hazard; TLV-TWA; Mixing Hazard; Pyrolysate Gas; etc..." IGNITABLE LIQUIDS REFERENCE COLLECTION (ILRC) - National Center of Forensic Science, A program of the National Institute of Justice hosted by the University of Central Florida Multimedia Ignitable Liquids Reference Database (Text & Images). Ignitable Liquids Reference Collection
Fluorine
"...Fluorine Compounds Database (FCD) mainly provides the physical properties, toxicity, NMR and IR spectra, vapor-pressure, environmental properties, and flammability data for:
Hydrofluorocarbons (HFCs), etc..." THERMOCHEMICAL AND CHEMICAL KINETIC DATA FOR FLUORINATED HYDROCARBONS - D.R.F Burgess, Jr., M.R. Zachariah, W. Tsang & P.R. Westmoreland, Chemical Science and Technology Laboratory, National Institute of Standards and Technology Multimedia Thermochemical Database & Chemical Kinetic Database for Fluorinated Hydrocarbons (Text & Images). VERY VERY VERY...EXTENSIVE. Thermochemical Database & Chemical Kinetic Database for Fluorinated Hydrocarbons
Gas
FOR THERMODYNAMICS DATABASES, CALCULATORS, APPLETS, ETC. SEE THE CALCULATOR CENTER - CHEMISTRY: THERMODYNAMICS OR THE CALCULATOR CENTER - ENGINEERING: MECHANICAL ENGINEERING - THERMODYNAMICS Geochemical
FOR MORE GEOCHEMICAL DATABASES, CALCULATORS, APPLETS, SIMULATIONS SEE THE CALCULATORS CENTER: GEOSCIENCE GEOCHEMICAL EARTH REFERENCE MODEL (GERM) - GERM, EarthRef.org Multimedia Geochemical Database (Text & Images). Geochemical Database includes:
Chondritic Smooth Interplanetary Dust Particles; Chondritic Porous Interplanetary Dust Particles; Interplanetary Dust Particles; etc..." |
FOR TOXICOLGY & CLINICAL TOXICOLOGY SEE THE PHARMACY CENTER: TOXICOLOGY CERCLA/EPCRA REPORTABLE QUANTITIES: RQ CALCULATOR - J. DiCerbo, A. Leslie, K. Erskine & F. Baes, Environmental Policy and Guidance, RCRA/CERCLA Division (EH-413), Department of Energy CERCLA/EPCRA Reportable Quantities RQ Calculator
Find the RQ for a Hazardous or Extremely Hazardous Substance; Who to Contact and DOE Guidance..."
EPCRA: Emergency Planning and Community Right-to-Know Act; etc..." CHEMICAL ANALYTICAL METHODS: INDEX OF SAMPLING AND ANALYTICAL METHODS - OSHA Technical, OSHA, U.S. Department of Labor Multimedia Chemical Analytical Methods 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..." Chemical Analytical Methods Database includes:
Recommended Air Volume and Sampling Rate; Status of Method; General Discussion; etc..." HAZARDOUS CHEMICAL DATABASE - J.K. Hardy, Department of Chemistry, Buchtel College of Arts and Sciences, University of Akron Multimedia Hazardous Chemical Database (Text & Images). Hazardous Chemical Database "...will allow the user to retreive information for any of over 1300 hazardous chemicals based on a keyword search..." For more information see The Virtual Classroom; HORDENET; James K. Hardy's Home Page or the Department of Chemistry HAZ-MAP - Specialized Information Services (SIS) Division, National Library of Medicine (NLM) Multimedia Occupational Health Exposure to Chemicals & Biologicals Database (Text & Images). Occupational Health Exposure to Chemicals & Biologicals Database (HAZ-MAP) is
NIOSH/OSHA/DOE HEALTH GUIDELINES - OSHA Technical, OSHA, U.S. Department of Labor Multimedia Chemical Health Guidelines - Chemical Health Database (Text & Images). NIOSH/OSHA/DOE Health Guidelines
Diazomethane; Dimethylamine; Ethanolamine; Ethyl Butyl Ketone; Formic Acid; Halothane; Hydrogen Bromide; Isopropylamine; Mercury Vapor; Oil Mist, Mineral Oil; Tetramethyl Lead; Thioglycolic Acid; Uranium & Insoluble Compounds; Vinylidene Chloride; Welding Fumes; Wood Dust; Zinc Stearate; etc..." |
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 Hetero Compounds Database (Text & Images). Hetero Compounds Database 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 Hetero Components Databases JENA LIBRARY HETERO COMPONENTS DATABASE - Institute of Molecular Biotechnology, Jena, Germany Multimedia Hetero Components Database (Text & Images). Hetero Components Database "...provides information on hetero components included in three-dimensional biopolymer structures deposited at the Protein Data Bank (PDB) and the Nucleic Acid Database (NDB)..." For more information see the IMB Image Library of Biological Macromolecules or the Institute of Molecular Biotechnology Hydrogen Bonding
Noncovalent Bond Finder Databases allows you to "...quickly finds hydrogen bonded atom pairs between chains, between protein and ligand, etc..." For more information see Chime Resources; Chime & Protein Explorer: Molecular Visualization Freeware or Eric Martz's Home Page Lipids
Lipid Bank Lipids Database includes over "7,000" Lipids. Each Lipid within the Lipid Bank Lipids Database includes:
Structure; Biological Activity; Melting Point; Boiling Point; Refractive Index; Optical Rotation; Density; Solubility; UV, IR, NMR, Mass & other Spectra; Chromatogram Data; etc..." Liquid Crystals
LiqCryst Online "...offers free access to the structures and the LC Registration numbers of more than 76000 compounds. Further, about 5000 compounds can be displayed with the full set of data..." Also includes: "...Handbook of Liquid Crystals; Carbohydrate Liquid Crystals; etc..." Macromolecule Crystallization
Biological Macromolecule Crystallization Database (BMCD)
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FOR MORE RELATED DATABASES, CALCULATORS, APPLETS, SIMULATIONS SEE THE CALCULATORS CENTER: BIOSCIENCE FOR MORE RELATED DATABASES, CALCULATORS, APPLETS, SIMULATIONS SEE THE CALCULATORS CENTER: CHEMISTRY CHEMICAL COMPONENT DICTIONARY AND COMPANION AMINO ACIDS VARIANTS DICTIONARY - Worldwide Protein Data Bank (wwPDB) For more information see Worldwide Protein Data Bank (wwPDB) PDB - Research Collaboratory for Structural Bioinformatics (RCSB) Multimedia Biological Macromolecular Structure Database & Molecule of the Month (Text, Images & 3D Modeling). "...The RCSB PDB provides a variety of tools and resources for studying the structures of biological macromolecules and their relationships to sequence, function, and disease..." For more information see Research Collaboratory for Structural Bioinformatics (RCSB) PDBsum - R. Laskowski & V. Chiskoff, European Bioinformatics Institute, Wellcome Trust Genome Campus, Cambridge, U.K. Multimedia Proteins & Nucleic Acids 3D Stuctures Database (Text, Images & 3D Modeling). "...PDBsum provides an at-a-glance overview of every macromolecular structure deposited in the Protein Data Bank (PDB), giving schematic diagrams of the molecules in each structure and of the interactions between them..." For more information see Roman Laskowski's Home Page or the European Bioinformatics Institute JENA LIBRARY OF BIOLOGICAL MACROMOLECULES - Institute of Molecular Biotechnology, Jena, Germany Multimedia Biological Macromolecules Stuctures Database (Text & Images). Jena Library of Biological Macromolecules (JenaLib)
MOLECULAR MODELING DATABASE (MMDB); PUBVAST; PUBCHEM & CONSERVED DOMAIN DATABASE (CDD) - National Center for Biotechnology Information, National Library of Medicine, NIH Multimedia Molecular Database (Text, Images & 3D Modeling). Molecular Modelling DataBase (MMDB)
Medical Chemistry
FOR RELATED DATABASES SEE THE PHARMACY, PHARMACOLOGY AND TOXICOLOGY CENTER |
PDB - Research Collaboratory for Structural Bioinformatics (RCSB) Multimedia Biological Macromolecular Structure Database & Molecule of the Month (Text, Images & 3D Modeling). "...The RCSB PDB provides a variety of tools and resources for studying the structures of biological macromolecules and their relationships to sequence, function, and disease..." For more information see Research Collaboratory for Structural Bioinformatics (RCSB) PDBsum - R. Laskowski & V. Chiskoff, European Bioinformatics Institute, Wellcome Trust Genome Campus, Cambridge, U.K. Multimedia Proteins & Nucleic Acids 3D Stuctures Database (Text, Images & 3D Modeling). "...PDBsum provides an at-a-glance overview of every macromolecular structure deposited in the Protein Data Bank (PDB), giving schematic diagrams of the molecules in each structure and of the interactions between them..." For more information see Roman Laskowski's Home Page or the European Bioinformatics Institute LINEAR MOLECULE SPECTRA: DIATOMIC MOLECULE SPECTRUM SIMULATION - C. Western, Laser Chemistry, Spectroscopy and Dynamics Group, School of Chemistry, University of Bristol, U.K. Diatomic Molecule Spectrum Calculator input values include:
Upper State (Singlet, Doublet, Triplet, Quartet, etc.); (Signa+, Signa-, Pi, Delta, etc.); Lower State (Singlet, Doublet, Triplet, Quartet, etc.); (Signa+, Signa-, Pi, Delta, etc.);
"...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 Multimedia Molecular Database (Text, Images & 3D Modeling). "...The Reciprocal Net is a distributed database used by research crystallographers to store information about molecular structures; much of the data is available to the general public..." 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 Multimedia Molecular Database Without Transition Elements (Text, Images & 3D Modeling). In French/Français & English. Molecular Database Without Transition Elements "...contains about sixty files in .pdb format that describe the geometric characteristics of simple inorganic molecules..." For more information see Chimie Generale & Organique; Les COURS en LIGNE des PROFESSEURS |
MOLECULAR MODEL SEARCH (JAVA APPLET) - D. Woodcock, Department of Chemistry, Okanagan University College, British Columbia, Canada Multimedia Molecular Database (Text, Images & 3D Modeling). For more information see Molecular Models in .pdb Form; Dave Woodcock's Home Page or the Department of Chemistry MOLECULAR MODELING DATABASE (MMDB); PUBVAST; PUBCHEM & CONSERVED DOMAIN DATABASE (CDD) - National Center for Biotechnology Information, National Library of Medicine, NIH Multimedia Molecular Database (Text, Images & 3D Modeling). Molecular Modelling DataBase (MMDB)
MOLECULAR MODELS DATABASE - D. Woodcock, Department of Chemistry, Okanagan University College, British Columbia, Canada Multimedia Molecular Models Database (Text, Images & 3D Modeling). For more information see the Dave Woodcock's Home Page or the Department of Chemistry MOLECULAR STRUCTURE CALCULATIONS - P.J. Schupf, Computational Chemistry Lab, Department of Chemistry, Colby College, Waterville, Maine Multimedia Molecular Structure Database (Text & Images). Molecular Structure Calculator "...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 NMRSHIFTDB - Hosted by the: Cologne University Bioinformatics Center; Sponsored by: Max Planck Institute of Chemical Ecology; Deutsche Forschungsgemeinschaft (German Research Foundation) & Advanced Chemistry Development, Inc., (ACD/Labs) Multimedia Organic Structures Database (Text, Images & 3D Modeling). NMRShiftDB
OSIRIS PROPERTY EXPLORER - B. Bart & R. Müller, Switzerland Multimedia Chemical Structures Database (Text, Images & 3D Modeling). Available in English & German/Deutsch. OSIRIS Property Explorer
cLogP Prediction; Solubility Prediction; Molecular Weights; Fragment-based Drug-Likeness Prediction; Overall Drug-Likeness Score, etc..." PROFUNC - R. Laskowski, European Bioinformatics Institute, Wellcome Trust Genome Campus, Cambridge, U.K. Multimedia Proteins 3D Stuctures Database (Text, Images & 3D Modeling). ProFunc server "...is to help identify the likely biochemical function of a protein from its three-dimensional structure. It uses a series of methods, including fold matching, residue conservation,..." For more information see Roman Laskowski's Home Page or the European Bioinformatics Institute THE DUNDEE PRODRG SERVER - D. van Aalten, Department of Biochemistry, University of Dundee, Dundee, Scotland, U.K. Multimedia Molecular Topologies for X-ray Refinement, MD Drug Design, Docking Database (Text, Images & 3D Modeling). Dundee Prodrg Server
Molecules of the Week/Month MOLECULE OF THE WEEK (MOTW ARCHIVE) - American Chemical Society Multimedia Molecular 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 Molecular Database (Text & Images). For more information see School of Chemistry Indexes for Molecular Visualization Resources 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 Molecular Visualization Resources Database (Text, Images & 3D Modeling). Molecular Visualization Resources Database "...includes over 130 sites by 70 authors covering hundreds of topics..." For more information see Chime Resources; Chime & Protein Explorer: Molecular Visualization Freeware or Eric Martz's Home Page |
BIOLOGICAL MAGNETIC RESONANCE DATA BANK (BMRB) - Department of Biochemistry, University of Wisconsin, Madison, Wisconsin Multimedia NMR Spectroscopic Database (Text & Images). Biological Magnetic Resonance Data Bank is a
15N Chemical Shifts; 31P Chemical Shifts; Coupling Constants; Dipolar Couplings; Heteronuclear NOE Values; H-Exchange Rates; etc..." Structure; Time-domain sets; Solid-state NMR..." NIST CHEMISTRY WEBBOOK - National Institute of Standards and Technology (NIST) Multimedia Chemistry Database (Text & Images). NIST Chemistry WebBook includes:
Phase Change Thermodynamic Data; Reaction Thermodynamic Cata; Gas Phase Ion Energetics Data; Gas Phase Ion Cluster Data; IR Spectrum; Mass Spectrum; UV/Vis Spectrum; Vibrational & Electronic Energy Levels; Group Additivity Based Estimates; Constants of Diatomic Molecules & Fluid Property Data; etc..." 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) Multimedia Database (Text & Images). Computed Spectral Data 3D-Visualization (ComSpec3D)
"...All data related to the IR and raman spectra like frequencies and normal modes are based on quantum-mechanical calculations performed with the semi-empircal programm VAMP (PM3 method)..." DIATOMIC CALCULATIONS: EQUATIONS AND UNDERPINNING THEORY - Atomic Energy Levels Data Center and Data Center on Atomic Transition Probabilities and Line Shapes, NIST "...Procedures are described, in this pedagogical monograph, for making quantum mechanical calculations of rotational energy levels and rotational line intensities in diatomic molecules..." For more information see Molecular Spectroscopic Data; NIST Physics Laboratory Physical Reference Data or the National Institute of Standards and Technology (NIST) SPECTRAL DATA BASE SYSTEM FOR ORGANIC COMPOUNDS (SDBS) - National Institute of Advanced Industrial Science and Technology (AIST), Japan Multimedia Spectral Database for Organic Compounds Database (Text & Images). In English & Japanese. Spectral Database for Organic Compounds Database
Fourier Transform Infrared Spectrum (FT-IR); 1H nuclear magnetic resonance (NMR) spectrum; 13C NMR Spectrum; Laser Raman Spectrum; Electron Spin Resonance (ESR) Spectrum..."
IR SPECTRA SIMULATION (TELESPEC) - 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) Multimedia Infrared Spectra Database (Text & Images). IR Spectra Simulation (TeleSpec) "...provides a tool for the simulation of infrared spectra, especially for compounds whose spectra are not available in any database..." 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) |
NIST Recommended Rest Frequencies for Observed Interstellar Molecular Microwave Transitions Database
MOLECULAR SPECTRAL DATABASE: DIATOMIC, TRIATOMIC & HYDROCARBON SPECTRAL DATABASES - National Institute of Standards and Technology (NIST) Multimedia Molecular Spectral Databases (Text & Images). Molecular Spectral Databases include the
"...Each of the databases covers primarily the microwave region with some data available for the radio frequency region..." "...Rotational spectral lines for 121 diatomic molecules, 55 triatomic molecules, and 91 hydrocarbon molecules have been tabulated. The isotopic molecular species, assigned quantum numbers, observed frequency, estimated measurement uncertainty, and reference are given..." NMRSHIFTDB - Hosted by the: Cologne University Bioinformatics Center; Sponsored by: Max Planck Institute of Chemical Ecology; Deutsche Forschungsgemeinschaft (German Research Foundation) & Advanced Chemistry Development, Inc., (ACD/Labs) Multimedia Organic Structures Database (Text, Images & 3D Modeling). NMRShiftDB
RAMAN SPECTRA DATABASE OF MINERALS AND INORGANIC MATERIALS (RASMIN) - National Institute of Advanced Industrial Science and Technology (AIST), Japan Multimedia Raman Spectra Database of Minerals and Inorganic Materials (Text & Images). In English & Japanese. "...Raman spectroscopy can offer valuable information on the physics and the chemistry of materials, such as phase transition, lattice dynamics, chemical reaction, identification, and more..." Raman Spectra Database of Minerals and Inorganic Materials Database includes:
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 Wavenumber Calibration Tables from Heterodyne Frequency Measurement Database (Text & Images). "...The atlas and wavenumber tables consist of many pages of spectral maps accompanied by tables of transition wavenumbers and their identity. The tables are calculated from molecular constants derived for this work and based on frequency measurements..." 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 (XPS) 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) Multimedia X-ray Photoelectron Spectroscopy Database (Text & Images). X-Ray Photoelectron Spectroscopy Database
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NMR Solvents Database includes:
Inflammation Temperature; Refraction Index; Dynamic Viscosity; Magnetic Suszeptibility; Dielectrical Constant; Dipole Momentum; Polarity; Donor Strength..." Oil, Crude Oil, Fuel & Lubricants
Lubricant Recommendations Database includes Lubricant Recommendations for:
Greases; Industrial; Marine; Metalworking; Railroad, etc..." LUBRICANT RECOMMENDATIONS - DATABASE - BP Australia, BP p.l.c. Multimedia Lubricant Database (Text & Images). VERY VERY VERY...EXTENSIVE. Lubricant Recommendations Database includes Lubricant Recommendations for:
"...Farm Machinery: Tractors, etc..." "...Earthmoving, Construction & Industrial Equipment; etc..." Organic Compounds
SPECTRAL DATA BASE SYSTEM FOR ORGANIC COMPOUNDS (SDBS) - National Institute of Advanced Industrial Science and Technology (AIST), Japan Multimedia Spectral Database for Organic Compounds Database (Text & Images). In English & Japanese. Spectral Database for Organic Compounds Database
Fourier Transform Infrared Spectrum (FT-IR); 1H nuclear magnetic resonance (NMR) spectrum; 13C NMR Spectrum; Laser Raman Spectrum; Electron Spin Resonance (ESR) Spectrum..."
NMRSHIFTDB - Hosted by the: Cologne University Bioinformatics Center; Sponsored by: Max Planck Institute of Chemical Ecology; Deutsche Forschungsgemeinschaft (German Research Foundation) & Advanced Chemistry Development, Inc., (ACD/Labs) Multimedia Organic Structures Database (Text, Images & 3D Modeling). NMRShiftDB
ORGANISCHE CHEMIE (ORGANIC CHEMISTRY DATABASES) - B. Bart & R. Müller, Switzerland Multimedia Organic Compounds Databases (Text & Images). In German/Deutsch & English. 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 Organic Compounds Database (Text & Images). Includes over "2483" Organic Compounds. For more information see Department of Chemistry, Colby College, Waterville, Maine ORGANIC COMPOUND HYDRATION PROPERTIES DATABASE (ORCHYD) - E.L. Shock, N.V. Plyasunova & A.V. Plyasunov, Group Exploring Organic Processes In Geochemistry (GEOPIG), School of Earth and Space Exploration and Department of Chemistry & Biochemistry, Arizona State University Multimedia Organic Compounds Hydration Properties Database (Text & Images). VERY VERY VERY...EXTENSIVE. Organic Compounds Hydration Properties Database
Alkynes and Diynes; Alkylbenzenes; Cycloalkanes; Cycloalkenes; 1-Alcohols; Branched alcohols; Unsaturated alcohols; Cyclic alcohols; Ketones; Ethers; Monoterpenes; etc..." 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. Multimedia Organic & Biochemical Databases (Text & Images). For more information see the Department of Chemistry
Photographic Chemicals
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Phytochemical & Ethnobotanical Databases include: "...Plant Searchesl Chemical Searches; Activity Searches; Ethnobotany Searches; Browsable databases (EcoSys; EthnobotDB; FoodplantDB; etc.); etc..."
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 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 Scientific Databases or the National Institute of Standards and Technology (NIST) Pyrotechnics
PYROTECHNICS CHEMICAL & COMPOSITIONS DATABASE - Pyrocreations Multimedia Pyrotechnics Database (Text & Images). For more information see the Pyrocreations Smell
Over "700" Odorants listed. FlavorNet
"...In Flavornet odorants are arranged by chromatographic and sensory properties. Except for indexing standards the data have been taken from published research using GCO. They are listed by retention indices both Kovats n-paraffin and ethyl ester on four different substrates. A link to a summary page containing chemical properties, sensory descriptors, bibliographies and pdb (protein data bank) files of MM2 minimized structures is provided for each ligand..."
Odor Classes
Fruity; Grain; Herbs; etc..." ODOR MOLECULES DATABASE - Sense Lab Project, Shepherd Lab., Yale University School of Medicine Multimedia Odor Molecules Database (Text, Images & Simulations). For more information see the The SenseLab Project Solubility
"...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..." Solubility Database includes
Solvents
"...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 |
Thermodynamics
Toxic Chemicals
FOR TOXICOLGY & CLINICAL TOXICOLOGY SEE THE PHARMACY CENTER: TOXICOLOGY |
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