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Searching for Unknowns via the Internet

February 26, 2009

Searching for unknowns across an internal library or database can serve as a major time saver. A more accessible database is the Internet. Many chemists and elucidators search the World Wide Web using a mass, a molecular formula or a fragment.

Be aware that proprietary data sent over the Internet runs the risk of being intercepted.

Searching the Internet via Google™ for the molecular formula C17H11N5 produced 787 hits with Letrozole appearing in the first dozen hits or so. Using a variation of the molecular formula C17 H11 N5 with the elements spaced out produced over 34,000 hits without any clear reference to Letrozole.

6 Replies to “Searching for Unknowns via the Internet”

  1. Hello Tony,
    The 787 hits are the total hits listed by Google and do not necessarily represent a link to a complete structure.
    My next blog is going to be geared towards other Internet venues that offer search capabilities without being too specific.

  2. Arvin, nice post. The number of public-facing structure-searchable databases has been growing for some time:
    http://depth-first.com/articles/2007/01/24/thirty-two-free-chemistry-databases
    It’s a great time for chemical informatics – a much-needed refocusing. The challenge will be getting these systems to talk to each other.
    You might also try Google + InChI key. The interesting thing about InChI Key is that if your compound is unknown, it’s very difficult, if not impossible, for a third party to learn what structure you were searching for:
    http://depth-first.com/articles/2008/12/02/five-questions-about-the-inchi-resolver

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