The Cambridge Structural Database (CSD) is a collection of >600,000 small-molecule organic and organometallic crystal structures that can be visualised and downloaded using a host of software applications, including:
WebCSD: A browser-based interface to the CSD data
ConQuest: For searching and retrieving CSD data
Mercury: A range of 3D structure visualisation tools
The 3D crystal structures which make up the CSD are derived from the published literature and directly deposited data. Each structure is validated and cross-checked by experts to ensure the CSD remains a highly curated database.
WebCSD allows searching and visualisation of the CSD within a web browser. 3D structures can be exported in *.cif, *.sdf or *.mol2 format.
Search the CSD by:
Structure / substructure
Bibliographic information, compound name
A factsheet with more information about the Cambridge Structural Database can be downloaded here:
ChemSpider is an online chemical structure database of over 29 million structures from more than 440 data sources. ChemSpider builds on the collected sources by adding additional properties and data, and links back to original data sources.
ChemSpider SyntheticPages is a free database of practical procedures for research workers in synthetic chemistry, written by chemists for chemists. Alongside the synthetic procedure you will find trouble-shooting tips, frequently encountered problems with syntheses and comments on repeatability and scalability.
The Available Chemicals Directory is an online database of commercially available chemicals that can be searched by structure. Pricing and supplier information can be found for 3.2 million unique chemical compounds from over 800 suppliers, and is updated monthly.
The Available Chemicals Directory gives information on:
A factsheet with more information about Available Chemicals Directory can be downloaded here:
ARChem is an online tool for the retrosynthesis of organic molecules. It allows the user to:
Generate ideas for a total synthesis of a target molecule
Propose synthetic routes from compound A to compound B
Look at the possibilities from commercially available starting materials
Suggest alternative synthetic routes and strategies
Investigate material costs and yields for a reaction
ARChem uses reaction databases to derive synthetic rules which inform the retrosynthetic analysis of a target molecule. The search generates full synthetic schemes, rather than individual steps, and tools are provided to apply constraints and thresholds in terms of yield, price and economy.
The results of a search can be analysed and filtered:
Optionally designate breakable and unbreakable bonds
Chemicalize is a public web resource which identifies chemical structures in webpages, pdf files and other text using ChemAxon’s Name to Structure parsing and indicates their prevalence. Chemical structures mentioned can be downloaded as .mrv, InChI (.csv), .sdf, SMILES (.smi) or .name, and used as starting points for property calculations and further searches.
Chemicalize also make structure-based predictions:
SPRESIweb is the online interface to the SPRESI structure and reaction database of 5.62 million compounds and 4.34 million reactions. Parameters that can be searched for include:
Reaction conditions / name
The data searchable via SPRESIweb has been collected by the All-Union Institute of Scientific and Technical Information of the Academy of Sciences in the USSR (VINITI) and the German Zentrale Informationsverarbeitung Chemie in Berlin (ZIC) since 1974.
SPRESIweb allows the Synthesis Tree Searched to retrieve reaction trees to or from a given target molecule. A database of over 600 named reactions is also accessible via SPRESIweb, giving real-life experimental examples of classic literature reactions.
Watch an introductory webinar to InfoChem’s SPRESIweb here.
A factsheet with more information about SPRESIweb can be downloaded here:
ACD/I-Lab is an online structure-based prediction engine which calculates physicochemical properties, ADME toxicities and spectral information. Databases of many properties and spectra can also be searched.
ACD/I-Lab allows the user to:
Predict and search databases of NMR spectra (1H, 13C, 15N, 19F, 31P), chemical shifts and coupling constants
Predict and search databases of physicochemical properties (logP, pKa , solubility)
Predict ADME (absorption, distribution, metabolism, and excretion) data:
Predict toxicity properties (AMES, LD50, health effects)
Predictions are made using algorithms developed by ACD/Labs, based on chemical structures entered by:
Searching the chemical dictionary of >36,000 names and >8,900 chemicals
Drawing into the I-Lab interface or pasting a structure from ACD/ChemSketch
Uploading a molecular structure file (.mol, .skc, .cdx, .sk2)
We are pleased to announce Professor Peter Scott of the University of Warwick as the Chair of the National Chemical Database Service (NCDS) Advisory Board. The purpose of the Advisory Board is to oversee the management and use of the Service, in addition to reviewing performance and strategy. The Advisory Board consists of independent representatives from the UK chemistry research community, EPSRC and UK libraries. We are delighted to welcome Peter as the new Chair.
Professor Peter Scott FRSC is a Professor of Chemistry and Deputy Head of Faculty of Science at the University of Warwick. Peter’s research interests lie in the field of metallo-organic chemistry. His group works on designing self-assembling chiral systems, and investigating their use for medical applications and as catalysts for enantioselective transformations of organic molecules. His group also synthesises and characterises molecular materials and polymers, and collaborates with biologists and material scientists.
Peter received his BSc at the University of Salford before completing his DPhil at the University of Oxford. Postdoctoral positions at the Universities of Konstanz and Sussex were followed by his appointment as a Lecturer in Chemistry at the University of Sussex. Peter moved to Warwick in 1997.
“What is the most exciting aspect of the National Chemical Database Service?”
If the RSC NCDS can integrate sources of data in such a way as to make them useful to chemists, rather than just database experts, then it will create a step change in its utility for chemical sciences research. A good example of this is ChemSpider which from a chemical structure presents us, for free, with an integration of data sources that is bigger than the sum of the parts. As a synthetic chemist I am also excited about micropublication and the idea of crowdsourced improvement of existing literature data and protocols via mechanisms such as ChemSpider SyntheticPages and ChemSpider Reactions. Finally, if the RSC can provide leadership to the UK and world chemistry community in the integration of data sources, such as ELNs, then that will be a famous achievement.
“…and how does this relate to the future of the Service?”
The RSC has set out the vision and strategy, and is rolling out the programme. At the core of this for me is useability and – importantly – engagement and contribution from the worldwide community of chemists and other scientists. I think that in the not too distant future, the NCDS will be viewed by Members as one of the essential activities of the RSC alongside Publications, Scientific Prizes and Events.