Felician University Library: Chemistry: Online Chemistry Resources

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.
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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”.
Table of Physical & 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).
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Currano, J., & Roth, D. (Eds.). (2014). Chemical information for chemists: a primer. Royal Society of Chemistry.
Thermodex
A finding aid for thermodynamic and physical properties data, mostly in print, compiled by the University of Texas at Austin Library. It is a good starting place for suggestions for properties data resources.

More Spectral Data

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.

Image By NCSA NEWS STAFF

Bioinformatics Guide from St. John Fisher University
A growing repository of the vast array of databases and online tools in the field of biology and it's sub-disciplines. Includes extended descriptions of each resource and links to tutorials.
Palumbo, L. (2018, June 15). Free (and sometimes overlooked) Chemistry Resources. Inside Science Resources.
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.

Protein Data Bank

Protein Data Bank (RCSB PDB)
RCSB PDB (RCSB.org) is the US data center for the global Protein Data Bank (PDB) archive of 3D structure data for large biological molecules (proteins, DNA, and RNA) essential for research and education in fundamental biology, health, energy, and biotechnology.

The Protein Data Bank is a database of proteins and nucleic acids. The site offerers scientists and educators the ability to both upload new information on known sequences and proteins or completely novel entities, and download sequence and other scientific information as well. The database allows for searching based on sequence, function, ligand, and drug targets as well as offering visual representations of the 3D structure of proteins, the pathways they are involved in, mechanism of drug and ligand interaction, and where their sequence lies on human chromosomes.

Educators Guide and Resources for PDB

How to Cite: Materials and images are free for use under a CC By 4.0 license. Please cite PDB-101 (PDB101.rcsb.org).

Resources for Hazards, Materials Safety, and Toxicology

Photo by Kindel Media from Pexels: https://www.pexels.com/photo/colorful-liquids-in-laboratory-glasswares-8326473/

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.