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Chemical information and structure searching
The resources on this page contain information for a variety of chemicals.
From the National Library of Medicine. Databases and other resources designed to help you search for information by chemical name or structure.
A chemical structure database that can be searched by name or structure.
NIST Chemistry WebBook
Provides access to chemical and physical property data for chemical species. The data provided in the site are from collections maintained by the NIST Standard Reference Data Program and outside contributors.
Interactive PhysProp Database Demo
Online interactive demo retrieves data for 25,000 compounds. Requires the use of a CAS number.
Provides information on the biological activities of small molecules.
Chemical Structure Lookup Service
From the National Cancer Institute at the NIH. Search in 74 million indexed structures from over 100 databases.
Common Chemistry™ from Chemical Abstracts Service (CAS), a web resource that contains CAS Registry Numbers for approximately 7,900 chemicals of widespread general public interest. Common Chemistry is helpful to non-chemists who know either a name or CAS Registry Number® of a common chemical and want to pair both pieces of information.
NMR and other spectra
"nmrshiftdb2 is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties."
Spectral Database for Organic Compounds (SDBS)
"SDBS is an integrated spectral database system for organic compounds,which includes 6 different types of spectra under a directory of the compounds." Provided by the National Institute of Advanced Industrial Science and Technology (AIST), Japan.
Research Information Database (RIO-DB)
Provided by AIST. Combines information produced by multiple AIST projects into one searchable database. This website is in Japanese.
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