Chemistry: Best Internet Resources: Cmpd/Rxn DB
This guide contains some of the best chemistry resources freely available on the Internet.Last Updated: Aug 9, 2018 2:01 PM
Compound & Reaction Databases
See also Medicinal Chemistry/Toxicology Tab in next box below.
- Chembank (Broad Institute) - Small molecules bioactive database
- Chemical Structure Lookup Service (NCI CADD Group) - metasearch of over 27 million compounds in over 80 internet chemical databases
- Chemical Thesaurus Reaction Chemistry Database (Meta-synthesis, Inc.) - Open access synthetic route information. Database can be downloaded
- ChemDB - Very large public database of small molecules and related chemoinformatics resources
- ChemIDplus (NLM Toxnet) - Structure searchable chemical dictionary
- Chemistry Dashboard (U.S. EPA) - Similar to ChemSpider, covers over 720.000 compounds giving chemical properties and PubChem info displayed in clear tables and graphs. Links are provided to external resources including ChemSpider, Google Patents, Endocrine Disruption Screening Program (EDSP) & Toxicity Forcaster (ToxCast) Dastboards, and the Comparative Toxicogenomics Database.
- ChemSpider Synthetic Pages - freely available, crowd-sourced database of synthetic chemistry based on procedures deposited by synthetic chemists.
- eMolecules Search Engine - 9 million commercially available compounds searchable by structure, name, or CAS Registry Number
- Landolt-Bornstein Substance / Property Index - Keyword searchable as well as molecular formula, element system, CAS Registry Numbers, chemical name, and zeolite indicies. UB has most of the older print volumes on the Lockwood Science & Engineering Reference shelves (QC61.L33 & QC61.L332).
- NCI Open Database - 250,000+ compounds with 2-D & 3-D structures collected by the National Cancer Institute for anti-cancer testing.
- NIST Chemistry WebBook - Most extensive physical property/spectra site on free Web
- PubChem (NLM) - Chemical compound and bioassay public database
- Reciprocal Net (NSDL) - Database of 3-D molecular structures compiled by crystallographers
- Wikipedia Chemical Structure Explorer - an amazing free substructure search interface for chemicals in Wikipedia. Recommend using Chrome or FireFox browsers.
- ZINC (Univ. of California, San Francisco) - Free database of over 4.6 million commercially available compound designed virtual screening. Entire database is downloadable.