Home Physical Sciences InChl 1.0 Release
Article Publicly Available

InChl 1.0 Release

Published/Copyright: September 1, 2009
Download Article (PDF)
Become an author with De Gruyter Brill
Author Information
Chemistry International -- Newsmagazine for IUPAC
From the journal Chemistry International -- Newsmagazine for IUPAC Volume 27 Issue 4

_

InChl 1.0 Release

Version 1.0 of IUPAC’s International Chemical Identifier (InChI) was released in April 2005. Software, documentation, source code, and licensing conditions are available from the IUPAC Web site at <www.iupac.org/inchi>.

Ultimately, the “identifier” is an unique molecular label. The InChI software generates a different identifier for every different compound, but always gives the same identifier for a particular compound regardless of how the structure is input. InChI is based on an approach that expresses a chemical structure in terms of layers of information (connectivity, tautomeric, isotopic, stereochemical, and electronic). In the final representation, the unique connectivity layer is essential, and the algorithm converts input structural information into the identifier.

For InChI to fulfill its potential, software developers will need to incorporate it into their products. It has already been included as an integral component of Chemical Markup Language <www.xml-cml.org>, and InChI files can be generated easily by using a freely available structure-drawing program. Further developments will ensure that anyone can easily obtain an InChI file at the desktop, or convert an InChI file back into a displayed structure.

Possible applications include ordering chemicals from suppliers, finding compounds in the chemical/patent/general literature via text-based search engines such as Google, communicating between databases, maintaining a laboratory chemical inventory, or passing the “identity” of a substance to a colleague for use in any of the above.

A follow up project, which will promote the use of the Identifier throughout the chemical information community, is being headed by Alan McNaught.

www.iupac.org/news/archives/2005/inchi.html

_

Page last modified 6 June 2005.

Copyright © 2003-2005 International Union of Pure and Applied Chemistry.

Questions regarding the website, please contact edit.ci@iupac.org

Published Online: 2009-09-01
Published in Print: 2005-07

© 2014 by Walter de Gruyter GmbH & Co.

Articles in the same Issue

  1. Masthead
  2. From the Editor
  3. Contents
  4. Assessing the IUPAC
  5. The International Chemistry Olympiad
  6. Public Images of Chemistry
  7. IUPAC History Preserved
  8. Freedom to Publish
  9. InChl 1.0 Release
  10. Samsung Funds IUPAC Programs for Young Chemists
  11. 2005 IUPAC Prize for Young Chemists
  12. Honoring A Hero
  13. IUPAC Elections
  14. Wolfram vs. Tungsten
  15. Reply from Ture Damhus
  16. Remediation Technologies for the Removal of Arsenic from Water and Wastewater
  17. Global Availability of Information on Agrochemicals
  18. Towards a Holistic Mechanistic Model for Reversible Addition Fragmentation Chain Transfer (RAFT) Polymerizations
  19. Guidelines for Potentiometric Measurements in Suspensions
  20. Design of Polymer Education Materials for French-Speaking Countries
  21. Provisional Recommendations
  22. High-Temperature Mass Spectrometry: Instrumental Techniques, Ionization Cross- Sections, Pressure Measurements, and Thermodynamic Data (IUPAC Technical Report)
  23. Chemical Speciation of Environmentally Significant Heavy Metals with Inorganic Ligands. Part 1: The Hg2+ - Cl-, OH-, CO32-, SO42-, and PO43- Aqueous Systems (IUPAC Technical Report)
  24. Crop Protection Chemistry in Latin America
  25. Biotechnology
  26. Chemical Sciences in Changing Times: Visions, Challenges, and Solutions
  27. XI International IUPAC Symposium on Mycotoxins and Phycotoxins
  28. Metallothionein
  29. Chemistry for Agriculture
  30. Pesticide Chemistry
  31. Analytical Sciences
  32. Chemical Education
  33. Coordination Chemistry
  34. High Temperature Materials
  35. Mark Your Calendar
https://doi.org/10.1515/ci.2005.27.4.14a

Articles in the same Issue

  1. Masthead
  2. From the Editor
  3. Contents
  4. Assessing the IUPAC
  5. The International Chemistry Olympiad
  6. Public Images of Chemistry
  7. IUPAC History Preserved
  8. Freedom to Publish
  9. InChl 1.0 Release
  10. Samsung Funds IUPAC Programs for Young Chemists
  11. 2005 IUPAC Prize for Young Chemists
  12. Honoring A Hero
  13. IUPAC Elections
  14. Wolfram vs. Tungsten
  15. Reply from Ture Damhus
  16. Remediation Technologies for the Removal of Arsenic from Water and Wastewater
  17. Global Availability of Information on Agrochemicals
  18. Towards a Holistic Mechanistic Model for Reversible Addition Fragmentation Chain Transfer (RAFT) Polymerizations
  19. Guidelines for Potentiometric Measurements in Suspensions
  20. Design of Polymer Education Materials for French-Speaking Countries
  21. Provisional Recommendations
  22. High-Temperature Mass Spectrometry: Instrumental Techniques, Ionization Cross- Sections, Pressure Measurements, and Thermodynamic Data (IUPAC Technical Report)
  23. Chemical Speciation of Environmentally Significant Heavy Metals with Inorganic Ligands. Part 1: The Hg2+ - Cl-, OH-, CO32-, SO42-, and PO43- Aqueous Systems (IUPAC Technical Report)
  24. Crop Protection Chemistry in Latin America
  25. Biotechnology
  26. Chemical Sciences in Changing Times: Visions, Challenges, and Solutions
  27. XI International IUPAC Symposium on Mycotoxins and Phycotoxins
  28. Metallothionein
  29. Chemistry for Agriculture
  30. Pesticide Chemistry
  31. Analytical Sciences
  32. Chemical Education
  33. Coordination Chemistry
  34. High Temperature Materials
  35. Mark Your Calendar
Sign up now to receive a 20% welcome discount
Institutional Access
How does access work?
Have an idea on how to improve our website?
Please write us.
© 2025 De Gruyter Brill
Downloaded on 9.12.2025 from https://www.degruyterbrill.com/document/doi/10.1515/ci.2005.27.4.14a/html
Scroll to top button