Chemical Databases Websites

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.

Database of organic chemistry compounds, organized by species. Contains chemical and physical property data on over 30,000 compounds.

A catalog of 60000 fine chemicals searchable for free using a chemist-friendly search engine.

Offers a book containing data on over 3000 pesticides and other environmental contaminants.

Commercial database of more than 120,000 3D molecular structures expressed in CML (Chemical Markup Language) format.

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.

Free reaction search system offering direct retrieval of reaction precedents. Search based on reaction types and bonding change.

A free database of commercially available solvents searchable by many properties. Compiled by National Center for Manufacturing Sciences.

Database of thermodynamic and transport properties of pure components and mixtures for use in process design and development and related software package.

Online access to major chemical reference works from Chapman and Hall/CRC including Combined Chemical Dictionary (CCD), The Handbook of Chemistry and Physics, Polymers: A Property Database, Properties of Organic Compounds.

Free interactive database of practical and reliable organic, organometallic and inorganic chemical syntheses submitted by synthetic chemists.

Free electronic version of printed Organic Syntheses series - detailed reliable experimental methods for the synthesis of organic compounds.

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.

All annual volumes of Organic Syntheses in ISIS/Base format. Checked and edited experimental synthetic procedures.

ATR, FT IR, and Raman Spectra of chemicals and other compounds. Includes polymers, solvents, forensics.

Free database of chemical structures of small organic molecules and information on their biological activities. Linked with NIH PubMed/Entrez information retrieval system.

Distributed database used by research crystallographers to store information about 3D molecular structures.

Databases and software for thermochemistry.

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.

Information about approximately 75000 compounds with liquid crystalline properties. Compound search is free, the compound data are fee based.

A not-for-profit scientific information service organization featuring, in particular, chemical expertise.

Free chemistry search engine which aggregates and indexes chemical structures and their associated information into a single searchable repository.

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.

Offers subscriptions to chemical databases as well as free access to Chemindex.

Supplier information for approximately 200000 chemical compounds. Searching for compounds and supplier information is fee based.

Database of substances ranging from drugs to hazardous chemicals, maintained by the US National Library of Medicine, Bethesda, Maryland.

Physical property data for polymers commercially available, with experimentally determined and selected data for over 2,500 polymers. Derived from the Polymer Handbook.

Comprehensive database of important synthetic reactions, with all published examples of the topic reactions.

Describes checked and edited experimental procedures, spanning a broad range of synthetic methodologies. CrossRef(R) and Chemport(R) enabled reference linking.

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.

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.

News, stock reports, products, directories, classifieds, and profiles of commercially available chemical products; focus reports;

Collection of IUPAC databases covering agrochemicals, aqueous solutions, gas kinetics, solubility, stability constants, nomenclature, properties and units in Laboratory Medicine.

Supplier of advanced chemicals for high throughput screening, combinatorial chemistry, and other drug discovery applications. The chemical database is available online along with a full download in sdf format.