Introduction

Thank you for taking the time to explore ChemSpider, we hope that you find it to be a useful tool in your research and a simple way of making your work accessible to all. If you have any queries that are not covered in this page please feel free to contact the ChemSpider support team by emailing chemspider-at-rsc.org.

How do you find compounds?

  • Trivial names
  • Trade names
  • Foreign names
  • Codes
  • Catalogue number
  • CAS number
  • PubMed ID
  • InChI or SMILES notations

All of the above types of data can be used to describe the same compound. ChemSpider brings together the jumble of names, synonyms and ID numbers that can be found in the world of chemistry today and links them all to the structure.

 

Do you have data you could share?

Rather than sitting and collecting dust your data could be helping you to:

  • Increase the citation of your article
  • Make you visible to potential collaborators
  • Preserve more of the data from funded research
  • Contribute to dissemination of publicly-funded research

Getting Started

Before you do anything with ChemSpider it is important to remember that it isn’t yet either perfect or exhaustive – but we are trying to get there and you can help!

Searching

You will be familiar with the idea of searching for chemicals by name. Using the Search text box in ChemSpider you can search not only by name but by CAS number, EINECS/ELINCS number, SMILES and InChI. For more information read our quick guide. See How to perform a name/text search

If you can’t find a compound by searching the name or text string, then the best thing to do is perform a structure search. See How to perform a structure search

Tip: Take care that when you draw your molecule you properly define all of the stereochemistry – this can make a huge difference. Of course it may be that the compound has been deposited into the database with missing/incorrect stereochemistry – changing the search parameters to “Same Skeleton (Including H)” might generate some useful results for you.

Tip: Cyclohexane rings and pyranose/furanose sugars are frequently displayed in a chair representation, however, while a human can interpret the layout and determine the configuration of any chiral centres a computer cannot, therefore you need to flatten out the ring and use stereochemical bonds to indicate the configuration.

cleaning

If you find a record that is incorrect, you want to want to add your own information or perhaps a compound that you have made is not in the database and you want to add it; then you need to become a registered user.

Registering

If you want to do anything more than search the site, leave compounds or download invidual structure files you need to register. This can be done very quickly and easily. Our quick guide will help you to register in seconds. See Registering with ChemSpider

Depositing

You will hopefully appreciate that there are many different types of information that you can deposit into a ChemSpider record, perhaps the most common types are Names, Structures and Spectra. Below are links to some quick guides, you may be able to find more information in the ChemSpider Curators Manual.

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