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: