What is ChemSpider?
What is ChemSpider? How many structures? Where from?
The best quick summary is on the
page, where there’s a useful introductory video to the data we hold. The
page also has useful pointers.
Where is your mobile app?
The Chemspider app is available from the
App Store for iPad and iPhone
Google Play for Android phones and tablets
, giving a full structure search capability. There is an optimized view of the website via your phone browser –
, but the standard site works well on the iPad and Android tablets.
How can I contact you?
Please email us at chemspider
rsc.org for advice, guidance, bug reports, and new feature requests. We also have a forum which is hosted on MyRSC at
Can I reuse the ChemSpider data? How do I cite a ChemSpider record?
All data displayed onscreen can be reused in a publication or for other purposes. You can cite a ChemSpider compound record using the permalink based on the ChemSpider ID, e.g.
Due to the dynamic nature of ChemSpider (data is being added and curated all the time) it is often advisable to also include the date on which the data was accessed on ChemSpider. If you click “Cite this record” on the record page, it should give you all the information you need to cite the record.
Do I need to register?
You can search and access all the ChemSpider data without registration.
If you register you can sign up for the ChemSpider newsletter (you can also do this from the home page) and make direct additions and amendments to the records on ChemSpider. You can also request additional privileges for your account – to get a token to use the web services, or request privileges to be a Depositor so you can upload structures or structure sets.
Registered users also have access to additional features, such as saving the results of a search as an sdf file, or access to the embed widget for embedding structures from ChemSpider onto a blogpost or webpage.
I have found a name or identifier in a record which I believe is incorrect for this record. Why is this?
ChemSpider is an aggregator of information from many different resources. In some cases the data that is supplied by a datasource contains errors. This is why we have a system of curation that allows users to flag, contribute and alter data. It is also why we employ different formatting for names: this allows us to separate synonyms and identifiers that have not been verified against a record (in normal type) with those that have been validated indicated by Bold type.
I’ve found an error in a ChemSpider record, what should I do?
At the very least, please let us know by adding a comment. At the top right of the page, please click the
button and complete the details. The comments will be reviewed by another curator and we’ll update the record where appropriate.
If you are a registered user and have Curator privileges, you can Reject or Confirm synonyms. This marks them for deletion or validation.
Please note that users cannot reject validated synonyms. If you see a name which you believe has been incorrectly validated, please leave feedback on the page.
Why should I comment on bad data?
It’ll help your next search, and the searches of others. Comments and amendments will be reviewed by other curators as a check, but we need the knowledge and expertise of our users to clean up and validate errors. We perform many automated checks and validations when we load compound data into ChemSpider, but there are many errors and inconsistencies in the public chemistry data sets – for some examples of these, see Antony Williams’
Can you add X,Y,Z type of data? Please add M,N,O data for all records.
ChemSpider brings together data from a variety of different public and private databases/data collections. There are 2 parts to this answer:
Many databases and online resources that are listed in ChemSpider do not supply all of the data that they have to us, but we provide links back to them that allow you to get to relevant information in their own site. There are lots of great resources listed in the Data Sources infobox of a record – it is always worth exploring this part of a ChemSpider record.
We always want to support users by providing more data in our records, but in turn we need the data to be made available to us. We would love to display lots of different relevant data in our records, however this requires that the data be publicly available – or have compatible licencing for re-use. The data also needs to in a format that allows us to import the data into ChemSpider.
I would like to load a compound catalogue or other set of structures – how do I do it?
If you are a Chemical vendor with a large catalogue please email the ChemSpider team at chemspider-at-rsc.org for more details about depositing your catalogue.
You can load single structures or data sets yourself. You need to be a logged in as a registered user with Depositor privileges, and you can follow the clearance process simply use the
and forms. Alternatively you can contact us and we’ll either help you through the process or load the structure set for you.
Can I download the complete data set?
You can assemble a database of 5000 structures or less, and their associated properties, from our database without our permission. You can download up to 1000 structures per day from the website. If you want to do more than this, please contact us for help – we don’t make the entire set available for free download. Don’t forget we also have an extensive set of web services to connect to the ChemSpider database.
I’d like to scrape content from ChemSpider, can I do that?
We do not allow the scraping of ChemSpider pages for a number of reasons, primarily because scraping places undue strain on our systems and reduces the responsiveness and functionality of the site for everybody else.
Where can I buy compounds I find on ChemSpider?
We do not sell chemicals, but we have many vendors amongst our data sources. If you find the record for a compound in ChemSpider and then look for the ‘Chemical Vendors’ infobox, which lists known suppliers and the relevant calalogue code(s) and the link will take you through to their online catalogue. If the Chemical Vendors infobox is not present this means that we do not currently have a listed supplier for this compound, but do keep checking back with us as new suppliers are being added to the site on a regular basis.
I have created a ChemSpider account but I cannot log in, what should I do?
When you create a ChemSpider account we send you a validation email, you need to click on the link in this email to validate your account before you can log in. The email should be sent to you within minutes of registering the account. If you have not received an email it is a good idea to check that it has not been caught by any spam filtering services that you may use. If you are unable to find the validation email please send an email (from the email account you used in the registration process) to chemspider-at-rsc.org telling us that you have not received the validation email and we will enable your account.
Can I export a structure to X program? Can I download a chemical structure as a Y file?
You can save individual structure files in .mol format by clicking “Save” underneath the picture of the structure. Mol files can be read by all major chemical drawing packages. If you are registered as a user, you can also save searches as SDF files by clicking the “Download” button on the search page.
Also from the RSC