Chemical Database Service

The National Chemical Database Service is an EPSRC-funded service provided by the Royal Society of Chemistry to members of UK academic institutions. The online platform brings together tools and resources for UK researchers in chemistry and related fields. See 'About the National Chemical Database Service' for further information. The following databases are available:

Database Information
ACD/I-Lab ACD/I-Lab is an online tool which features predictions and databases of physicochemical properties and NMR spectral information.
Available Chemicals Directory The Accelrys Available Chemicals Directory (ACD) is a database of commercially available chemicals that can be searched by structure. Pricing and supplier information is provided for 3.2 million unique chemicals from over 800 suppliers.
Chemicalize Chemicalize is a public web resource which identifies chemical structures in webpages and other text using ChemAxon's Name to Structure parsing. Structure based predictions and a substructure / similarity search interface are provided.
ChemSpider ChemSpider is a free chemical structure database providing access to over 28 million structures, properties and associated information from more than 400 data sources.
CrystalWorks Crystallographic data from the CSD, ICSD and CrystMet (STFC Daresbury).
CSD (Cambridge Structural Database)

The Cambridge Structural Database (CSD) is a collection of over 600,000 small-molecule organic and organometallic crystal structures that can be visualised and downloaded.

As well as being available via a web interface, Cambridge Structural Database (CSD) is also available via the CSD Remote Desktop, a computer with various software packages that can be used to query CSD data. To access the CSD Remote Desktop, contact the Royal Society of Chemistry to request a CSD Remote Desktop username and password. See About the National Chemical Database Service for details.

DETHERM DETHERM is one of the world's largest thermophysical databases and contains data for 4,200,000 data sets, 129,500 mixtures and 38,850 pure compounds.
ICSD (Inorganic Crystal Structure Database The Inorganic Crystal Structure Database (ICSD) is a database provided by FIZ Karlsruhe GmbH containing: 161,030 inorganic crystal structures, 1,716 crystal structures of elements, data from more than 1,900 periodicals, 30,968 records for binary compounds, 60,640 records for ternary compounds, 56,730 records for quaternary and quintenary compounds, and records from 1913 – present.
SPRESIweb SPRESIweb allows users to search 5.52 million molecules and 4.26 million reactions, extracted from 675,000 references and 164,000 patents covering the years 1974 - 2011.

The NCDS also provides details of free online scientific resources (not supplied or hosted by the Royal Society of Chemistry or the National Chemical Database Service). Please note that free content is determined by the individual publishers and suppliers and is subject to change.


Access is available directly from this page by connecting to the Chemical Database Service website. If you are off-campus, click 'Authenticate with Shibboleth' and then choose University of Sheffield from the UK Federation list.


If you experience any difficulties in using this eResource please call the Library HelpDesk on extension 27200 or email