A chemical database is a database specifically designed to store chemical information. Most chemical databases store information on stable molecules. Chemical structures are traditionally represented using lines indicating chemical bonds between atoms and drawn on paper (2D structural formulae). While these are ideal visual representations for the chemist, they are unsuitable for computational use and especially for search and storage.
Large chemical databases are expected to handle millions of molecules taking terabytes of physical memory.
Toxicology :: Biology
Reference :: Science

Abstract Database from Rapra - Subscription based online library providing information to rubber, plastic, and polymer industries.
Acronym and Abbreviations Database - About 13000 acronyms and abbreviations related to chemistry.
Agency for Toxic Substances and Disease Registry - Searchable database for publications and resources about the effect of hazardous substances on public health and the environment.
Analytical Science and Instruments Limited - Providing information to the scientific community on all aspects of the analytical sciences in education, chemical suppliers, consultancies, instrumentation and research.
Meta Description: [ Analytical Chemistry Science and Instrumentation ]
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CCINFOweb - Web access to health and safety databases covering over 185000 chemical substances. Provided by Canadian Centre for Occupational Health (CCOHS). Free access to CHEMINFO database.
Chem Sources-Online - Supplier information for approximately 200000 chemical compounds. Searching for compounds is free, the supplier information is fee based.
ChemBank - Initiative for Chemical Genetics. Freely available collection of data about small molecules (over 2000 compounds) and resources for studying their properties, especially their effects on biology.
Meta Description: [ Chembank is a public, web-based informatics environment created by the Broad Chemical Biology program and funded in large part by the National Cancer Institute Initiative for Chemical Genetics (ICG). This environment includes a freely available collection of data about small molecules and resourc... ]
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ChemBank - Small Molecule Bioactives Database - Chemical structures and biological activity data for over 2,000 compounds, primarily from published sources.
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Chemcyclopedia Plus - An annual supplement to Chemical Engineering News (CEN). Provides users/purchasers of chemicals with trade names, packaging, special shipping requirements, potential applications, and CAS Registry Numbers. Chemicals are listed in categories.
Meta Description: [ MediaBrains provides customized tools for publishers and marketers to improve the quality of responder information while leveraging technology for ease of use, response time and cost efficiency. ]
ChemExpo - News, stock reports, products, directories, classifieds, and profiles of commercially available chemical products; focus reports;
Meta Description: [ Search for global chemical suppliers. ICIS search has over 100,000 companies listed for over 80,000 products ]
Chemfinder Chemical Directory - Directory of chemicals, physical properties, and Internet links.
Meta Description: [ CambridgeSoft Corporation is the leading supplier of Internet browser and webserver based life science desktop software, enterprise solutions, chemical databases and consulting services to the biotechnology, pharmaceutical, and chemical industries. The Company, in addition, is the leading supplie... ]
Chemical Abstracts Service (CAS) - Provides pathways to published research in the world's journal and patent literature through tools such as SciFinder, SciFinder Scholar and STN. CAS databases provide access to over 25 million documents, 26 million chemical substances, and 56 million sequences.
Meta Description: [ Chemical Abstracts Service, CAS, is the producer of Chemical Abstracts, SciFinder, SciFinder Scholar, and co-partner in operating STN International, all of which provide comprehensive, authoritative and reliable
access to chemical and scientific information from databases covering topics such as... ]
Chemical Kinetics and Thermochemistry Database for High-Temperature Materials Synthesis - Free database containing thermochemistry data for over 400 compounds relevant to high-temperature processes used in materials synthesis. Searching by molecular formula.
Meta Description: [ Thermochemistry Database based on Bond Additivity Correction (BAC) Calculations ]
ChemIDplus - A free database of 350000 chemical compounds. Records consist of name, synonyms, CAS number, molecular formula, and direct links to biomedical resources. Included also over 100000 structures. Searchable by substructure with free Chime plugin.
Meta Description: [ Chemical Information Resources pointing to biomedical information, ChemIDplus structure/name file, HSDB structure file, NCI3D Structure file, search by name, struucture, substructure with hyperlinked locators for immediate searches of toxicology and medical data by CAS Registry Number ]
CHEMnetBASE - Online access to major chemical reference works from Chapman Hall/CRC including Combined Chemical Dictionary (CCD), The Handbook of Chemistry Physics, Polymers: A Property Database, Properties of Organic Compounds.
Chmoogle: Searching the World's Chemistry - Free chemical structure search engine. Millions of public domain structures. Very fast substructure searching. Results link to data about these structures. Searching for chemical names and synonyms. Finding commercial sources of chemical compounds from vendors worldwide.
Meta Description: [ eMolecules chemical search engine, searching all the world's chemistry (tm). ]
CML Reference Collection - Commercial database of more than 120,000 3D molecular structures expressed in CML (Chemical Markup Language) format.
DDBST - Dortmund Data Bank and DDB Software Package - Database of thermodynamic and transport properties of pure components and mixtures for use in process design and development and related software package.
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Derwent Information - Chemical, pharmaceutical and biotechnological databases, covering patents, journals and conferences.
DETHERM Thermophysical Properties - Thermophysical properties of pure substances and mixtures. Phase equilibrium data, caloric data, critical data, transport properties, electrolyte data. Data sets with descriptors and bibliographic references.
Meta Description: [ The numerical Detherm database contains phase equilibrium data and phase equilibria, thermophysical, thermodynamic and chemical properties of pure substances and mixtures. ]
DIPPR (Design Institute for Physical Property Data) Project 801 - Compilation of reliable physical, thermodynamic, and transport properties for 1,793 industrially important chemical compounds with 44 properties. The database is sponsored by AIChE.
Meta Description: [ BYU DIPPR 801 Thermophysical Property Database ]
Engineering Chemistry Databases - The largest numeric database system in China for chemical, petrochemical, metallurgical industries. Provides experimental data, reference information. Can also perform data estimation.
ESIS: European chemical Substances Information System - Provides information on chemicals, related to: EINECS, ELINCS, HPVCs LPVCs, Classification and Labeling, IUCLID Chemical Data Sheets, Risk Assessment.
Meta Description: [ Following a Commission decision, the European Chemicals Bureau (ECB) was established within the Environment Institute at JRC in Ispra, effective 1 January 1993. ]
EuroSpec - International spectroscopic data bank and archive project for spectroscopic and associated data, from peer reviewed publications, with link to the chemical abstracts register.
FTIRsearch.com - Search a database of 87,000 FTIR and Raman spectra using text or full spectral comparison. JAVA required.
Meta Description: [ Providing chemists with access to a huge database of high quality FTIR and Raman spectra over the Internet. Spectral library searching is an extraordinarily valuable tool for chemists however not everyone can afford the investment in spectral libraries and software. FTIRsearch.com is the first ... ]
Fydat - Physical Property Database - Point properties and thermodynamic and transport properties of over 500 common organic compounds and gases. Program calculates mixture properties. Demo version available.
Meta Description: [ Database & program for physical and thermodynamic properties over 500 organic compounds and their mixtures ]
Hazardous Chemical Database - Contains names, formulas and registry numbers for 1991 hazardous chemicals. This site was last updated in 1996.
Indiana University Molecular Structure Center - Small molecule database of structures that have primarily been determined using single crystal X-ray diffraction. Features JAVA applets that can be used to orient and examine the molecule, and a dedicated Beowulf computer system to generate high quality rendered images. Currently contains over 2,500 molecules.
IRSLDB-Infrared and Raman Spectroscopy Literature Database - Bibliography of infrared and Raman spectroscopy and its applications. Provides reference data (title, author(s), journal, page, date info.) collected from 123 journals, grouped into 129 classes.
IUPAC Compendium of Chemical Terminology - Also known as the IUPAC Gold Book. Searchable database of nearly 7000 IUPAC-approved definitions of chemical terms. IUPAC - The International Union of Pure and Applied Chemistry.
Meta Description: [ Chemsoc - the chemistry societies' electronic network contains business and science news, a comprehensive worldwide conferences and events database, careers advice and job vacancies, useful links and a unique multi-site index feature allowing you to search other sites without leaving chemsoc. ]
IUPAC-NIST Solubility Data Series Database - Comprising 11 volumes from the IUPAC Solubility Data Series liquids with liquids. A limited number of multi-component (organic-water-salt) systems are also included.
Meta Description: [ Index page of the IUPAC Data Series for Solubilities comprising 11 volumes from the IUPAC Solubility Data Series liquids with liguids. This series
is concerned primarily with liquid-liquid systems, but a limited number or related
solid-liquid, fluid-fluid and multi-component (organic-water-sa... ]
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JAICI - JAICI is a not-for-profit scientific information service organization featuring, in particular, chemical expertise.
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LiqCryst - Online - Information about approximately 75000 compounds with liquid crystalline properties. Compound search is free, the compound data are fee based.
MALDI Database from NIST Polymers Division - Database of methods, taken largely from the peer-review scientific literature, for matrix-assisted laser desorption ionization (MALDI) mass spectrometry of synthetic polymers.
Meta Description: [ NIST Materials Science and Engineering Laboratory - Polymers Division MALDI Recipes ]
MDLI Information Systems - Provider of chemical structural databases and information management software to the chemical, agrochemical, and pharmaceutical industry.
Meta Description: [ MDL is the pioneering leader in discovery informatics for the life sciences and chemistry. We provide software, content, and services. ]
Munir's Pages - Database containing experimental LogP values together with 2D and calculated 3D structures of more than 500 chemical compounds.
Meta Description: [ Munir's Pages ]
Nanogen Index 2 - Offers a book containing data on over 3000 pesticides and other environmental contaminants.
NCI-3D Database - A free database of more than 120000 substances with 2D and 3D information compiled from the National Cancer Institute. Searchable by substructure with free Chime plugin.
Meta Description: [ Chemical Information Resources pointing to biomedical information, ChemIDplus structure/name file, HSDB structure file, NCI3D Structure file, search by name, struucture, substructure with hyperlinked locators for immediate searches of toxicology and medical data by CAS Registry Number ]
NIST Chemistry WebBook - Database of organic chemistry compounds, organized by species. Contains chemical and physical property data on over 30,000 compounds.
Meta Description: [ NIST site provides chemical and physical property data on over 40,000 compounds. ]
Organic Reactions on Wiley InterScience - Comprehensive database of important synthetic reactions, with all published examples of the topic reactions.
Organic Syntheses - Free electronic version of printed Organic Syntheses series - detailed reliable experimental methods for the synthesis of organic compounds.
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Organic Syntheses - Describes checked and edited experimental procedures, spanning a broad range of synthetic methodologies. CrossRef(R) and Chemport(R) enabled reference linking.
Organic Synthesis series - All annual volumes of Organic Syntheses in ISIS/Base format. Checked and edited experimental synthetic procedures.
Meta Description: [ Organic Syntheses - detailed reliable experimental methods for the synthesis of organic compounds ]
OSHA Search Page - Database of documents produced by Occupational Safety and Health Administration, including analytical methods and chemical sampling information.
Meta Description: [ Advanced%20Search%20Page ]
Polymer Database PoLyInfo - Provides free access to data required in polymeric material design - structures, names, and properties of monomers and polymers, polymerization information.
PubChem - Free database of chemical structures of small organic molecules and information on their biological activities. Linked with NIH PubMed/Entrez information retrieval system.
Meta Description: [ PubChem homepage ]
Public Chromatography Applications Database - Contains HPLC and GC applications provided by major vendors of chromatography equipment. Can be searched by numerous chromatographic parameters, as well as by structure, substructure, and structural similarity.
Meta Description: [ The Public Chromatography Applications Database under ACD/Web Librarian contains applications provided by Agilent, Alltech, Eprogen (Eichrom), GL Sciences, Hamilton, Grace Vydac, Polymer Laboratories, and Regis. The database can be searched by numerous chromatographic parameters, as well as by st... ]
Query Chem - Chemical search engine powered by the Google Web API.
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RADEN Data Bank - Is designed for compilation of experimental researches and calculations of the RADiative and ENergy parameters defining the distribution of intensity in electronic and vibrational spectra of diatomic molecules.
Meta Description: [ Химическая информация России. Наука. Образование. Технологии. ]
Reciprocal Net - Distributed database used by research crystallographers to store information about 3D molecular structures.
Risk Management Internet Services - Chemical Databases - MSDS, toxicology profiles, chemical health hazards, chemical labeling requirements, TLVs, government lists of hazardous substances, pesticide information, storage compatibility, and chemical safety guides. Use of site requires paid subscription.
Meta Description: [ Risk Management, Safety, Health, Regulations, Medicine and Insurance Resource Library ]
SOLV-DB - A free database of commercially available solvents searchable by many properties. Compiled by National Center for Manufacturing Sciences.
SPECS and BioSPECS B.V. - Provider of chemical compound library's for HTS in vials or plates.
Meta Description: [ Specs, founded in 1987, provides chemistry and chemistry related services that are required in drug discovery. ]
Spectra databases for analytical laboratories - ATR, FT IR, and Raman Spectra of chemicals and other compounds. Includes polymers, solvents, forensics, etc.
Meta Description: [ A comprehensive source of FTIR, ATR and Raman spectra of chemicals and other compounds includes polymers, additives, solvents, pharmaceuticals forensic and many other compounds. ]
SPRESIweb - InfoChem GmbH - The new SpresiWeb developed by InfoChem is an integrated scientific database containing over 4.5 million molecules, 3.5 million reactions, 380,000 references, 98,000 patents covering years 1974 - 1999.
STM Data - Data collections from Science, Technology and Medicine (STM): AntiBase (natural compound identifier), AmicBase (antimicrobial activity verifier), Mass Spectra (MS) of Pharmaceuticals and Agrochemicals, Infrared Spectra (IR) of Polymers.
Structure Database of Chemicals with Pharmaceutical Activity - Animations require the Chime plug-in to view. From Oxford University, UK.
Synthesis Reviews Database - Free database of more than 16000 references to English review articles (from journals and books) of interest to synthetic organic chemists.
Meta Description: [ Thieme Chemistry - Journals ]
Synthetic Pages - Free interactive database of practical and reliable organic, organometallic and inorganic chemical syntheses submitted by synthetic chemists.
Meta Description: [ Synthetic Pages - Online resources for Chemists worldwide ]
The ChemExper Chemicals Directory - A catalog of 60000 fine chemicals searchable for free using a chemist-friendly search engine. Products are listed with physical data including IR spectra and MSDS. Contributions to the database possible with dedicated (and free) program.
Meta Description: [ ChemExper is a company joining together the areas of chemistry, computer science and telecommunication. The ChemExper Chemical Directory is a free service that allows to find a chemical by its molecular formula, IUPAC name, common name, CAS number, catalog number, substructure or physical charact... ]
The IVC-SEP Data Bank for Electrolyte Solutions - Contains more than 100,000 experimental points concerning the phase behavior and the thermal properties of aqueous solutions containing electrolytes and/or non-electrolytes.
Meta Description: [ IVC-SEP Research Center, Phase Equilibria and Separation processes. Thermodynamic Models, Enhanced Oil Recovery, Gas Hydrates, Chromatography, Computer Algorithms ]
Thermodata - Databases and software for thermochemistry.
WebReactions - Organic Reaction Retrieval System - Free reaction search system offering direct retrieval of reaction precedents. Search based on reaction types and bonding change.
Wiley Database of Polymer Properties - Physical property data for polymers commercially available, with experimentally determined and selected data for over 2,500 polymers. Derived from the Polymer Handbook.
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Wiley's Scientific, Technical and Medicinal Databases - Spectroscopic databases/libraries (mass spectrometry, NMR, and IR) and organic chemistry and reaction databases (Organic Reactions). Enterprise spectroscopy server software, Specinfo.
ZINC - Free database of over 2.7 million commercially-available compounds for virtual screening in ready-to-dock, 3D format.
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