Is there a publicly available API that serves physical property data for organic molecules?

Pubchem does not serve properties, ChemSpider closes property access to API calls, and Toxnet only serves html. Im basically looking for a free programmatic interface to the kind of info in a CRC handbook. Thanks for any suggestions.

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    $\begingroup$ I'd be curious what kinds of properties you want to know. But chemical databases with public web APIs are few. $\endgroup$ – Geoff Hutchison Jan 1 '15 at 22:26

ChEMBL database provides API access: https://www.ebi.ac.uk/chembl/ws properties can be retrieved from the 'molecule' endpoint, for example aspirin:


Disclaimer: I'm the author of this API.


I am not sure this is what you are looking for, but there is the Padel descriptor software that calculates a whole slew of properties for compounds you throw at it. Nothing empirical though, all calculated values.

See here: http://www.yapcwsoft.com/dd/padeldescriptor/

If you are willing to use a tool like KNIME, there is a Padel KNIME extension available on de Padel website. It is somewhat fiddly to get working properly in KNIME without conflicts, but once you have that going you can pump millions of molecules through this pipeline.


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