standards > identifier schema > DOI:10.25504/FAIRsharing.ddk9t9

ready IUPAC International Chemical Identifier

Abbreviation: InChI

General Information
Originally developed by the International Union of Pure and Applied Chemistry (IUPAC), the IUPAC International Chemical Identifier (InChI) is a machine-readable string generated from a chemical structure. InChIs are unique to the compound they describe and can encode absolute stereochemistry making chemicals and chemistry machine-readable and discoverable. A simple analogy is that InChI is the bar-code for chemistry and chemical structures. A hashed fixed-length version of the InChI, the InChIKey, is also widely used. The InChI format and algorithm are non-proprietary and the software is open source, with ongoing development done by the community. A number of IUPAC working groups are working on extensions and new applications of the standard.

How to cite this record InChI; IUPAC International Chemical Identifier; DOI:; Last edited: Feb. 15, 2019, 1:22 p.m.; Last accessed: Oct 20 2019 12:53 p.m.

This record is maintained by smoretti  ORCID  and kiddr  ORCID

Record added: April 18, 2016, 11:28 a.m.
Record updated: Feb. 14, 2019, 2:46 p.m. by kiddr.

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InChI, the IUPAC International Chemical Identifier

Heller S,McNaught A, Pletnev I, Stein S, Tchekhovskoi D
J Cheminform 2015

View Paper (PubMed) View Publication

Many InChIs and quite some feat

Warr WA
J Comput Aided Mol Des 2015

View Paper (PubMed) View Publication

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Implementing Databases (6)
Chemical Component Dictionary
The Chemical Component Dictionary is an external reference file describing all residue and small molecule components found in Protein Data Bank entries. It contains detailed chemical descriptions for standard and modified amino acids/nucleotides, small molecule ligands, and solvent molecules. Each chemical definition includes descriptions of chemical properties such as stereochemical assignments, aromatic bond assignments, idealized coordinates, chemical descriptors (SMILES & InChI), and systematic chemical names.

ChemSpider is a freely available collection of compound data from across the web, which aggregates chemical structures and their associated information into a single searchable repository entry. These entries are supplemented with additional properties, related information and links back to original data sources.

The Enzyme Database was developed as a new way to access the data of the IUBMB Enzyme Nomenclature List. The data, which are stored in a MySQL database, preserve the formatting of chemical names according to IUPAC standards.

SwissLipids is an expert-curated resource that provides a framework for the integration of lipid and lipidomic data with biological knowledge and models. SwissLipids is updated daily.

MetaNetX/MNXref is a database for reconciliation of metabolites and biochemical reactions to bring together genome-scale metabolic networks. The tools developed at MetaNetX are useful for accessing, analysing and manipulating metabolic networks. MetaNetX goal is to automate model construction and genome annotation for large-scale metabolic networks.

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