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Web Chemistry Progresses InChI by InChI: The RSC–ChemZoo Plan in 2009

By Freedom251 Team · · 4 min read

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In January 2009, Chemistry World reported that the Royal Society of Chemistry (RSC) and ChemZoo planned to make chemical structures easier to find and link across the web using InChI identifiers. The proposed service would accept an InChI and return a shorter InChIKey; the article described a resolver as forthcoming and a beta demonstration as planned for March. Those were plans reported at the time, not confirmation that the beta launched or that a resolver remains available.

Why chemical structure identifiers mattered

A chemical can be described by names, formulas, and structural representations, but those descriptions do not always make it easy for separate databases and web pages to recognize that they refer to the same structure. The 2009 report framed InChI as a way to give a structure a common, machine-readable identifier that could help connect information distributed across online resources.

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InChI is generated algorithmically from a chemical structure. The system was developed by the International Union of Pure and Applied Chemistry (IUPAC) together with the US National Institute of Standards and Technology (NIST), according to Chemistry World’s 6 January 2009 report. A 2014 account from the American Chemical Society’s Division of Chemical Information describes InChI as a layered line notation and discusses the InChIKey’s usefulness for web searching. The NCBI Assay Guidance Manual, in its 2026 terminology, lists InChI and SMILES among text codes used to document molecular structures.

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InChI and InChIKey are related, but not interchangeable

The proposed resolver addressed a practical problem: a full InChI can be cumbersome to use in web searches. Chemistry World described InChIKey as a shorter, hashed form intended to be easier for search engines to handle. The planned service would take an InChI as input and return its InChIKey.

That conversion was presented as a discovery aid, not as a replacement for the underlying structure identifier. The two forms serve related roles: InChI represents a structure in a layered notation, while the InChIKey is a compact hash derived from it. The 2014 ACS technical account provides later context for this distinction; it does not establish the status or capabilities of the service proposed in 2009.

What RSC and ChemZoo proposed

Chemistry World reported the RSC–ChemZoo collaboration in December 2008. Its account described the resolver as forthcoming and said a beta demonstration was planned for March 2009. The purpose was to let researchers use structures to search and deposit information through ChemSpider, making it easier to navigate from a structure identifier to related chemical information.

The article does not confirm that the planned beta appeared, nor does the available evidence establish whether the resolver or a successor service works today. The NCBI and ACS sources provide terminology and technical context, not verification of current availability, software releases, database coverage, or adoption.

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Open identifiers and curated registries addressed different needs

The initiative’s broader ambition was to create an open discovery layer across resources. Richard Kidd, then RSC informatics manager, described the problem this way: “The lack of an open chemical identifier and service to use it is a real barrier to the development of shared chemical resources across the Web”. That is a contemporaneous view quoted in Chemistry World’s 2009 report, not evidence of a present-day consensus.

The report contrasted this open approach with Chemical Abstracts Service (CAS), which it characterized as a large, curated proprietary registry. These approaches reflect different priorities rather than a simple contest with one winner:

  • Openness and access: A public identifier can help connect distributed resources without requiring every site to use one proprietary registry.
  • Curation: A curated registry offers editorial and quality-control work that an identifier by itself does not provide.
  • Breadth and uniqueness: The article acknowledged that CAS held information not available elsewhere, while the proposed open approach aimed to make information across resources easier to discover.
  • Structure-based discovery: InChI-based searching was presented as a way to find information through a structure, not just by looking up a name.

Chemistry World reported that some publishers were adopting InChI, while interviewees also emphasized the value of CAS’s proprietary data and paid curation. The article did not establish that InChI would replace CAS or provide a definitive alternative to it.

The figures were snapshots reported in 2009

Chemistry World’s 6 January 2009 article described ChemSpider as hosting over 21 million chemical structures sourced from some 150 databases. In the same report, CAS was said to hold some 40 million organic and inorganic substances. The article also reported that the American Chemical Society generated roughly $250 million from CAS in 2007. These are historical figures as reported at the time; they should not be read as current database totals or present-day financial information.

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What the episode shows—and what it does not

The RSC–ChemZoo plan captured an early web-infrastructure idea: give chemical structures a shared identifier, then make it easier to follow that identifier across resources. An identifier can improve linking and searching, but it does not itself supply curated records, guarantee that databases contain the same information, or settle questions about data access.

The historical record supports the proposal and its rationale, including the planned March beta demonstration. It does not establish delivery, present-day service availability, current database sizes, or the current InChI version and adoption landscape.

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Chemical identifiersChemistry databasesChemSpiderInChIscience history

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