Often when I teach students about our chemistry databases, I will also mention some free chemistry resources, because once they graduate and begin working, they may no longer have access to commercial databases such as Reaxys or SciFinder. In addition to our subscribed chemistry databases, there are many quality chemistry resources that are freely available. Following is a sample of some of these, but the list is by no means exhaustive. If you have any favorites that I haven’t mentioned here, please be sure to recommend them in the comments.

Resources for Properties Data

NIST Chemistry Web Book  The Web Book provides chemical and physical properties data for atoms, molecules, ions, and other chemical species. Searching is available by direct search for a particular substance, or indirectly through related properties data. From their Welcome page, the Web Book provides  “Thermochemical data for over 7000 organic and small inorganic compounds…reaction thermochemistry data for over 8000 reactions…free energy of reaction, IR spectra for over 16,000 compounds, mass spectra for over 33,000 compounds, UV/Vis spectra for over 1600 compounds, and gas chromatography data for over 27,000 compounds.”

PubChem This open database maintained by the National Institutes of Health contains information on “chemical structures, identifiers, chemical and physical properties, biological activities, patents, health, safety, toxicity data, and many others”. It was written about in a previous Inside Science Resources post, for more information please see “Navigating PubChem”.

Tables of Physical and Chemical Constants Formerly Kaye & Laby, now by the UK National Physical Laboratory, this resource is available online for free. Thermodynamic, electrical, mechanical, acoustical data are just some of the types of data. All charts, tables, formulas, and graphs are included (Currano & Roth, 2014, p. 162).

Thermodex This was one of the first resources I was introduced to as a new chemistry librarian. It was compiled by the University of Texas at Austin Library, and it contains links to books and handbooks in their collection. It is a finding aid for thermodynamic and physical properties data, mostly in print. It is a good starting place for suggestions for properties data resources, but you will need to have these resources in your own collection.

More Spectral Data

Know-it-all free software for spectral analysis KnowItAll from Bio-Rad offers academic users free software to “…draw structures, perform IR and Raman functional group analysis, and generate high-quality reports.” It is available for download from the above link.

Spectral Database for Organic Compounds (SBDS)  A database compiled by the National Institute of Advanced Industrial Science and Technology (AIST), in Japan. Users are requested not to download more than 50 spectra or individual compound information in a single day. Spectra can be found by direct search for compound name, molecular formula or weight, or CAS registry number. IR, NMR, MS, Raman, and ESR spectra are available. Users may also input spectral data to determine an unknown substance.

Resources for Hazards, Materials Safety, and Toxicology

 Materials Safety Data Sheets

Where to Find Material Safety Data Sheets on the Internet is a finding resource that is currently maintained. It lists the number of MSDS available at each site.

Sigma Aldrich Safety Data Sheets is a familiar resource to many, that allows searching by their product number. In addition, there is also web toolbox, structure searching, and “Ask a Chemist” (scroll down to icons in the footer).

Toxicology Resources

TOXNET is the TOXicology Data NETwork. This resource by the National Library of Medicine may be familiar to you, but users may not realize that it is actually a collection of individually searchable databases “covering chemicals and drugs, diseases and the environment, environmental health, occupational safety and health, poisoning, risk assessment and regulations, and toxicology.” A sampling of these databases include:

• ChemIDplus, for chemical nomenclature and structures
• CCRIS, Chemical Carcinogenesis Research Information System, for “chemical records with carcinogenicity, mutagenicity, tumor promotion, and tumor inhibition test results”
• HSDB Hazardous Substances Database, for toxicology of potentially hazardous substances
• LactMed for drugs and medications to which breastfeeding mothers may be exposed
• TOXMAP contains GIS information for toxic chemical locations in the US

PAN Pesticide Database is maintained by the Pesticide Action Network (PAN) of North America. It is searchable by chemicals, products, poisoning diagnostic information, and chemicals responsible for aquatic ecotoxicity.

More Free Chemistry Databases

64 Free Chemistry Databases This blog post by Rich Apodaca, PhD, was published in 2011; and 58 of the 64 database links are still active (however one resource is no longer free). There are links provided to specialized databases, some mentioned here, and they contain physical and spectral data, biological activity, drugs, pesticides, and biochemistry, to name just a few of the kinds of information covered.

References

Apodaca, R.L. (2011, October 12). 64 Free Chemistry Databases. [Blog post]. Retrieved from http://depth-first.com/articles/2011/10/12/sixty-four-free-chemistry-databases/

Biorad. (2018). KnowItAll Academic Edition – Free Chemistry Software. Retrieved from http://www.bio-rad.com/en-us/product/knowitall-academic-edition-free-chemistry-software?ID=NH29WJ15

Currano, J., & Roth, D. (Eds.). (2014). Chemical information for chemists: a primer. Royal Society of Chemistry.

Interactive Learning Paradigms Incorporated. (2018). Where to find MSDS and SDS on the Internet. Retrieved from http://www.ilpi.com/msds/

Kegley, S.E., Hill, B.R., Orme S., & Choi A.H. (2016). PAN Pesticide Database, Pesticide Action Network North America. http://www.pesticideinfo.org

Kim S., Thiessen P.A., Bolton E.E., Chen J., Fu G., Gindulyte A., Han L., He J., He S., Shoemaker B.A., Wang J., Yu B., Zhang J., & Bryant S.H. (2016). PubChem Substance and Compound databases. Nucleic Acids Research, 44(D1), D1202–D1213. https://doi.org/10.1093/nar/gkv951

Lindstrom, P.J. & Mallard, W.G. (Eds.). (2017). NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. doi:10.18434/T4D303

National Institute of Advanced Industrial Science and Technology. (2018). SDBSWeb. Retrieved from  http://sdbs.db.aist.go.jp

Sigma Aldrich. (2018). SDS Search and Product Safety Center. Retrieved from https://www.sigmaaldrich.com/safety-center.html

University of Texas Libraries. (2018). Thermodex. Retrieved from https://legacy.lib.utexas.edu/thermodex

U.S. National Library of Medicine. (2018). TOXNET. Retrieved from https://toxnet.nlm.nih.gov/

Laura Palumbo, Chemistry & Physics Librarian/Science Data Specialist, Rutgers University-New Brunswick

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