Directory of Chemical Databases Resources

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Please submit only sites where the main focus is based around chemical databases either commercial or non-commercial, ranging from petrochemicals through to chemical drugs.

Subcategories

• Directories of Commercial Chemicals
• Drug Design and Virtual Screening
• MSDS
• Organic Chemistry

Resources in This Category

• Ambinter

  http://www.ambinter.com/
  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.

• CCOHS: Web Information Services

  http://ccinfoweb.ccohs.ca/
  Offers subscriptions to chemical databases as well as free access to Chemindex.

• Chem Sources

  http://www.chemsources.com/
  Supplier information for approximately 200000 chemical compounds. Searching for compounds and supplier information is fee based.

• ChemBank

  http://chembank.broadinstitute.org/
  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.

• ChemExper.com

  http://www.chemexper.com/
  A catalog of 60000 fine chemicals searchable for free using a chemist-friendly search engine.

• Chemical Abstracts Service (CAS)

  http://www.cas.org/
  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.

• ChemIDplus

  http://chem.sis.nlm.nih.gov/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.

• CHEMnetBASE

  http://chemnetbase.com/
  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.

• ChemSpider

  http://www.chemspider.com/
  Free chemistry search engine which aggregates and indexes chemical structures and their associated information into a single searchable repository.

• CML Reference Collection

  http://www.randomfactory.com/cml.html
  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

  http://www.ddbst.de/
  Database of thermodynamic and transport properties of pure components and mixtures for use in process design and development and related software package.

• ICIS

  http://www.icis.com/
  News, stock reports, products, directories, classifieds, and profiles of commercially available chemical products; focus reports;

• Indiana University Molecular Structure Center

  http://www.iumsc.indiana.edu/
  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.

• IUPAC Databases

  http://iupac.org/what-we-do/databases/
  Collection of IUPAC databases covering agrochemicals, aqueous solutions, gas kinetics, solubility, stability constants, nomenclature, properties and units in Laboratory Medicine.

• IUPAC-NIST Solubility Data Series Database

  http://srdata.nist.gov/solubility
  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.

• JAICI

  http://www.jaici.or.jp/english/
  A not-for-profit scientific information service organization featuring, in particular, chemical expertise.

• LiqCryst - Online

  http://liqcryst.chemie.uni-hamburg.de/en/lolas.php
  Information about approximately 75000 compounds with liquid crystalline properties. Compound search is free, the compound data are fee based.

• Nanogen Index 2

  http://www.nanogens.co.uk/
  Offers a book containing data on over 3000 pesticides and other environmental contaminants.

• NIH Chemical Information

  http://sis.nlm.nih.gov/chemical.html
  Database of substances ranging from drugs to hazardous chemicals, maintained by the US National Library of Medicine, Bethesda, Maryland.

• NIST Chemistry WebBook

  http://webbook.nist.gov/chemistry/
  Database of organic chemistry compounds, organized by species. Contains chemical and physical property data on over 30,000 compounds.

• Organic Reactions on Wiley InterScience

  http://onlinelibrary.wiley.com/book/10.1002/0471264180
  Comprehensive database of important synthetic reactions, with all published examples of the topic reactions.

• Organic Syntheses

  http://orgsyn.org/
  Free electronic version of printed Organic Syntheses series - detailed reliable experimental methods for the synthesis of organic compounds.

• Organic Syntheses

  http://onlinelibrary.wiley.com/book/10.1002/0471264229
  Describes checked and edited experimental procedures, spanning a broad range of synthetic methodologies. CrossRef(R) and Chemport(R) enabled reference linking.

• Organic Synthesis series

  http://www.exchemistry.com/orgsyntheses.html
  All annual volumes of Organic Syntheses in ISIS/Base format. Checked and edited experimental synthetic procedures.

• PubChem

  http://pubchem.ncbi.nlm.nih.gov/
  Free database of chemical structures of small organic molecules and information on their biological activities. Linked with NIH PubMed/Entrez information retrieval system.

• Public Chromatography Applications Database

  http://www.acdlabs.com/products/adh/chrom/chrom_apps_db/
  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.

• RADEN Data Bank

  http://www.elch.chem.msu.ru/raden/
  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.

• Reciprocal Net

  http://www.reciprocalnet.org/
  Distributed database used by research crystallographers to store information about 3D molecular structures.

• S.T. Japan-Europe GmbH

  http://www.stjapan.de/
  ATR, FT IR, and Raman Spectra of chemicals and other compounds. Includes polymers, solvents, forensics.

• SOLV-DB

  http://solvdb.ncms.org/
  A free database of commercially available solvents searchable by many properties. Compiled by National Center for Manufacturing Sciences.

• STM Data

  http://www.wiley-vch.de/stmdata/
  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.

• Synthetic Pages

  http://www.syntheticpages.org/
  Free interactive database of practical and reliable organic, organometallic and inorganic chemical syntheses submitted by synthetic chemists.

• Thermodata

  http://thermodata.online.fr/anglais.html
  Databases and software for thermochemistry.

• WebReactions

  http://webreactions.net/
  Free reaction search system offering direct retrieval of reaction precedents. Search based on reaction types and bonding change.

• Wiley Database of Polymer Properties

  http://onlinelibrary.wiley.com/book/10.1002/0471532053
  Physical property data for polymers commercially available, with experimentally determined and selected data for over 2,500 polymers. Derived from the Polymer Handbook.

Related Categories

• Home > Science > Biology > Toxicology
• Home > Science > Chemistry > Computational
• Home > Science > Chemistry > Clinical and Medicinal Chemistry
• Home > Science > Chemistry > Organic

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