Chemistry Databases

We provide the following chemistry databases:

• CSD – a Cambridge Structural Database system and related Mercury, ConQuest, SuperStar, IsoStar, and Mogul programs
• RTAM – a bibliographic database of relativistic calculations on atoms and molecules

Free databases on the web

There are also some freely available chemical databases on the web.  If you know of other databases that you would like to have listed here, please contact our service desk.

• NIST Chemistry WebBook – structures, spectra, properties
• Pubchem, hosted by NCBI – structures, properties, structural searches, etc.
• PDB protein database
• ZINC – A free database for virtual screening – structures, properties, structural searches, etc.
• Chemspider – 2D and 3D structures, properties, structural searches, etc.
• Spectral Database for Organic Compounds SDB – NMR, IR, Raman, etc. spectra from a Japanese database
• MassBank – high quality mass spectral database
• Crystallography Open Database – a collection of organic, inorganic, and complex crystal structures
• Espacenet patent database (in Finnish)
• United States Patent and Trademark Office patent database
• eMolecules – a structure-searchable database with around 8 million unique chemicals
• Chemical Structure Lookup Service containing around 30 million molecules hosted by NIH
• CRC – a traditional reference handbook with tabular data, formulae, and trivia
• NOMAD CoE NOvel MAterials Discovery Laboratory – a searchable database on computational materials data

You can find guidance for implementing your own database at CSC in Kaivos user guide.