How to perform a simple search in ChemSpider
The simple search facility in ChemSpider allows the user to search on names and other common identifiers for chemicals. Users can enter a variety of search terms including:
- Common names (such as benzene)
- Systematic names (such as 5,6,7,8-tetrahydroquinoline)
- Synonyms (such as Tosic acid)
- Trade names (such as paracetamol)
- Registry numbers (eg. 58-08-2)
- ChemSpider IDs (CSID 2424)
- SMILES (n1cccc2ccccc12)
- InChIs (InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H)
The procedure for conducting a variety of simple searches in ChemSpider are described below.
On the home page there 3 ways to start a name-based search:
- Use the search box in the middle of the page
- Use the search box that is built into the menu bar (and is displayed on all pages)
- Go to the More Searches menu and select the Simple Search option.
The Simple Search page
As you type in the search box, ChemSpider presents a list of name that are already in the database that start with that fragment of text. eg Typing pipera presents a number of options including piperazine, which you can select by clicking on the term.
Understanding your results
Because ChemSpider can handle many different types of input query and will also try to employ clever strategies for finding an appropriate result when it cannot match your initial input, it is very important that you look at the message that is displayed with your result(s).
An example of this is if you perform a search for Vancomycin – in this case you should return a single record and you are told that your query matched an approved synonym in that record.
If we modify the query to “Vancomycin C” we now get many results, and the message explains that the results are found by a substring match. ie. there are no records that contain this exact term, so instead ChemSpider returns all records that Vancomycin as part of the name.
Widening your search
It is possible to to perform more general name searches by including a wildcard character – you can use either an asterisk * or a question mark ? as a wildcard character in a ChemSpider search.
A search for the name Taxol returns only one record (CSID: 10368587)
However, if you change the query to Taxol*, you now perform a substring search – meaning that the results returned include any records that contain the string taxol as part of the name (eg. taxol analogue, 7-epi-taxol or taxoline). Which means that you obtain well over a hundred records.
You may find our YouTube video which demonstrates many aspects of performing a simple search useful.