InChI™ searching on Specs.net
13 March 2007
The IUPAC International Chemical Identifier (InChI™) is a unique label that represents a chemical structure based on the connectivity of the atoms in a molecule. The identifier can be seen as the computer equivalent of the IUPAC name for a molecule. Unlike the well known CAS system, the InChI label does not depend on any registration authority for creating the label. Also, the chemical structure can be recreated from this label.
The InChI format is designed in such a way that it will generate the same label for a chemical compound regardless of the way the structure is drawn. Information inside the InChI is expressed in terms of several layers describing different features of the structure (connectivity, tautomeric, isotopic, stereochemical and electronic layers).
Recently, the 'Chemistry search' menu on Specs.net was expanded with the option to perform searches on this unique identifier. With adding the InChI search possibility to our site we support the newest way of describing chemical structures in text. As the InChI becomes more widely adopted, it is expected that it will become a standardized referencing method and a way to search for chemical structures, both over the Internet and in proprietary databases.
Performing an InChI search
Since layers of increased specificity are concatenated within an InChI string, a wildcard can be very useful when performing a search. The main layer is the only layer that will remain the same in every possible InChI label generated from a basic structure with different representations. Queries on the main layer followed by a wildcard (*) thus should optimize your chances in finding a matching compound on Specs.net.
When searching for an InChI label within Specs.net, all information in the stereochemical layer automatically is omitted from the search string.
