For purposes of this page, data repositories are sites where researchers can store, retrieve, and, most importantly, share their raw research data. They are not to be confused with data collections, in which editors assemble and organize data from a variety of sources (e.g. Reaxys, CRC Handbook of Chemistry and Physics, etc.)
For more information on data management for researchers, see the Research Data Management guide.
To locate datasets other than the ones listed below, try the Google Dataset Search.
Free chemical structure database providing fast access to over 30 million structures, properties and associated information. By integrating and linking compounds from more than 470 data sources, ChemSpider enables researchers to discover the most comprehensive view of freely available chemical data from a single online search. Owned by the Royal Society of Chemistry.
Indexes data sets from selected repositories around the world, and also enables the user to find data sets which cite a particular work.
Provides information on the biological activities of small molecules. Organized as three linked databases: PubChem Substance, PubChem Compound, and PubChem BioAssay. Also provides a fast chemical structure similarity search tool.