InChIKeys are available for approximately 310,000 structures

What is an InChiKey ?

An InChiKey ( or 'hashed InChi' ) is a 25-character descriptor, which can be calculated from the connectivity table of a molecule. The advantage of an InChiKey is its compactness allowing for easy web-searches using the usual engines like google, yahoo, msn and many other.

How to generate an InChiKey for a given structure ?

There are already some conversion tools on the Internet available, alternatively the software can be downloaded here.

Which structures have been converted into InChiKeys ?

All structures from CSEARCH, SPECINFO and NMRShiftDB

How to search for an InChiKey ?,

where 'XXXXXXXXXXXXXX' must be substituted by the InChikey to be searched


Which information is given on your resulting page ?

You find links to collections, where CSEARCH, SPECINFO and NMRShiftDB data are available. The information is sorted by nucleus - you immediately see, that e.g. for your query molecule the C13-NMR and F19-NMR data are available, but no P31-spectrum is within these collections.

CSEARCH is an ongoing project, what's about upgrades to the InChiKey-page ?

The pages are based on data extracted on November 7th, 2007 - updates can be expected in irregular intervals. If you dont find a particluar entry on these pages, this DOES NOT tell you, that the corresponding spectrum is not available ! It might be already available within the internal collection used for database- and software-development. It is intended to provide a mechanism for automatic upgrade in order that the pages reflect the actual situation.

This mechanism is already in place since December 12th, 2007 - therefore the InChIKey-pages will reflect the actual situation within the CSEARCH-Project !

Page written by Wolfgang(.)Robien(at)
Page written on: November 19th, 2007
Page online since: November 19th, 2007
Page updated: December 12th, 2007