INCHI

The IUPAC International Chemical Identifier


Synopsis

InChI provides unique labels for well-defined chemical substances.

Description

The IUPAC International Chemical Identifier (InChI) provides unique labels for well-defined chemical substances. These labels are generated by converting an input chemical structure, in the form of a „connection table‟, to a unique and predictable series of ASCII characters. They offer a means for representing chemical compounds in a manner that does not depend on how they were drawn. Note that they are re-expressions of chemical structures, they are not registry or registration numbers and do not require access to a database. They were developed primarily as a means of „naming‟ a compound in digital media although they are expressed as simple text that may be manually interpreted. 

URL

http://www.inchi-trust.org/

Versions

NMRbox Version Software Version
3.0.0 1.05,

Keywords

  • Metabolomics
  • Utilities