LibGuides: SPPS 221: Pharmaceutical Chemistry: Property Data Resources

Find Properties of your Chemical

Along with SciFindern and Reaxys, here are some other good "starting place" databases to find basic information about chemical compounds: molecular weight, CAS Registry numbers and common physical property data. However, they are not as useful if you need physical properties beyond the basics, or information on the synthesis or preparation.

PubChem
Databases of information about the bioactivity of small molecules: Compound (validated and non-redundant), Substance, and Bioassay. Compound records are more detailed than the substance records, with properties, drug information, safety and toxicity information, and links to additional databases and websites.
CHEMnetBASE
Single search for CRC's collection of chemical information databases, including the CRC Handbook of Chemistry & Physics, the Combined Chemical Dictionary, Properties of Organic Compounds, and Polymers: A Property Database.
- In the search results, the databases are listed as tabs, with a number of entries in each database running across. If you see: No Results Found. Please widen your search and try again, this may only be for the Handbook of Chemistry and Physics (the first database listed). Check the other tabs to be certain.
- To search by properties, start with the individual database. Properties of Organic Compounds cover the most property fields.
Properties of Organic Compounds
Property data and numerical MS, UV and IR peaks for 29,000 organic compounds, with references to the handbooks where the spectra can be located. Does not include the actual spectra. Also included in the CHEMnetBASE database.
Google Scholar
A better alternative to searching Google because it searches the scholarly literature rather than "everything." Indexes at the full text article level so it may identify articles not found in other databases.
- Very limited tools for refining searches, but you can go into the advanced search to limit a word or phrase be found in the title only. Using Google Scholar Advanced Search (1-min video)
- While Google Scholar is free, many of the articles you'll find are not. Use VPN and/or Protected Wifi, and if you go into Settings --> Library Links you can select UC San Diego and get up "Get it at UC."
ChemSpider
A (free) chemical structure database of over 60 million chemical structures. Search to find property data and spectra, with sources included. Data extracted from other sources, including companies and government agencies, as well as deposited data from registered users.
Merck Index
Basic property data and key literature references for 11,500 significant chemical compounds. From here, you can also link over to your compound's record in ChemSpider to find more property data.
Knovel
Extensive collection of searchable property data extracted from textbooks, handbooks, encyclopedias and databases.

Use the Material Property Search to select the compound you want to search, then drop and drag from the list of available properties to find data in downloadable tables and/or interactive graphs.