IUPAC International Chemical Identifier

McNaught, A. The IUPAC International Chemical Identifier InChl a new standard for molecular informatics, Chem. Int. 28(6) 12-14. 

Project Prospect endeavors to use and build acceptance of standards for chemical information by using the International Chemical Identifiers (InChls) created by the International Union of Pure and Applied Chemistry (IUPAC) as a way to provide a nonproprietary way to make chemical information more machine-readable. To illustrate the potential of this in the simplest way, an InChl for benzene (i.e., InChI=l/ C6H6/cl-2-4-6-5-3-l/hl-6H) was pasted into a Google search bar (www.google. com), this resulted in 37 hits in the fall of 2007 and over 1,000 hits 6 months later in the spring of 2008. The top hits were directed at the IUPAC Gold Book as shown in Figure 1.1. 

InChl (pronounced In-chee called IChl until 2004) stands for lUPAC International Chemical Identifier, and was developed to enable the easy linking of diverse data compilations, whether print or electronic. The name InChF is protected, but use and development of InChl identifiers is free access, and the source code and associated documentation can be downloaded for free from www. iupac.org/inchi. Source codes can be modified under the terms of a public licence, and lUPAC welcomes proposals for enhancements. Following beta-testing, the current version (1.02) is full release (January 2009). 

Alan M (2006) The lUPAC international chemical identifier In Chi. Chemistry IntemaEonal (lUPAC) 28 (6) http //www.iupac.org/publications/ci/2006/2806/4 tools.html. 

These rules are based on the IUPAC (International Union of Pure and Applied Chemistry) nomenclature, but largely adapted to suit the specific cases of the chemicals in the Schedules. The rules allow only one name for each compound in this way, the name becomes a unique identifier for the compound. This facilitates the management of the OCAD. 

Stein, S.E., Heller, S.R., and Tchekhovski, D. 2003. An open standard for chemical structure representation The IUPAC chemical identifier. In Proceedings of the 2003 International Chemical Information Conference, ed. H. Collier, 131-143. Nimes, France Infonortics. 

Stein, S., Heller, S., Tchekhovskoi, D. An Open Standard for Chemical Structure Representation The lUPAC Chemical Identifier. Proceedings of the 2003 International Chemical Information Conference (Nimes), Infonortics 131 43. http / www.iupac.org/inchi/. 

Recently, the International Union of Pure and Applied Chemistry (lUPAC) has recognized the need for a canonization procedure available to every chemist and is investing a major effort into the corresponding identifier and supporting software, the lUPAC Chemical Identifier (InChl) [121]. The latest software as well as publications may be downloaded from http //www.iupac.org/inchi/. 

The system of naming now used was devised by the International Union of Pure and Applied Chemistry, abbreviated IUPAC. In the IUPAC system, a chemical name has three parts prefix, parent, and suffix. The parent name tells how many carbon atoms are present in the longest continuous chain the suffix identifies what family the molecule belongs to and the prefix (if needed) specifies the location of various substituent groups attached to the parent chain ... 

The use of proper chemical nomenclature is essential for effective scientific communication. More than one million new substances are reported each year, each of which must be identified clearly, unambiguously, and completely in the primary literature. Chemical compounds are named according to the rules established by the International Union of Pure and Applied Chemistry (IUPAC), the International Union of Biochemistry and Molecular Biology (IUBMB) [formerly the International Union of Biochemistry (IUB)], the Chemical Abstracts Service (CAS), the Committee on Nomenclature, Terminology, and Symbols of the American Chemical Society, and other authorities as appropriate. For more information on naming chemical compounds, refer to the bibliography in Chapter 18. This chapter gives the editorial conventions and style points for chemical compound names. 

The hazards of chemicals and commodities can be ranked by various systems of commodity classifications. Chemical identity can be established through the International Union of Pure and Applied Chemistry (IUPAC) name, trade name, common name, United Nations/North America (UN/ NA) number, Chemical Abstract Service (CAS) registry number, Registry of Toxic Effects of Chemical Substances (RTECS) number or chemical formula. As an example, acrylonitrile can be identified as follows ... 

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