Library: Chemistry Databases: Property/Reaction/Structure Searching

Structure/Property/Reaction Search

ChemIDPlus This link opens in a new window
Database of more than 388,000 chemicals from the National Library of Medicine; searchable by name, RN, property, toxicity, molecular formula, structure, etc.
ChemSpider This link opens in a new window
ChemSpider is a free structure-centric community for chemists, providing access to millions of chemical structures and integration with many other online services. ChemSpider is the richest single source of structure-based chemistry information.
Recently acquired by the Royal Society of Chemistry

NIST Chemistry WebBook
Easy access to chemical and physical property data; can search by author, CAS registry number, chemical name, formula, molecular weight, structure, etc. Includes spectral data. (NIST = National Institute of Standards and Technology)
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The data provided in the site are from collections maintained by the NIST Standard Reference Data Program and outside contributors.
NIST Physical Reference Data
Includes elemental data, physical constants, atomic spectroscopy data, molecular spectroscopic data, atomic & molecular data, x-ray & gamma-ray data and more.

PubChem BioAssay
"Search bioassay records using terms from the bioassay description, for example "cancer cell line". Links to active compounds and bioassay results are provided."
PubChem Compound
Search unique chemical structures using names, synonyms or keywords. Links to available biological property information are provided for each compound.
PubChem Structure Search
"Search PubChem's Compound database using a chemical structure as the query. Structures may be sketched or specified by SMILES, InChI, MOL files, or other formats."
PubChem Substance
"Search deposited chemical substance records using names, synonyms or keywords. Links to biological property information and depositor web sites are provided."
PubChem Bioactivity Services
BioAssay summary and bioactivity analysis tools
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The BioActivity Summary service reports the available biological screening results for a single or a set of chemical samples. This service provide means for one to examine and compare biological outcomes across multiple biological tests. Please specify compounds using the given input methods. To retrieve specific test results, please specify bioassays.