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Chemistry: A Guide to Non-Library Web Resources: Chemical/Structure Databases

Chemical/Structure Databases

American Mineralogist Crystal Structure Database

Maintained by the Mineralogical Society of America and the Mineralogical Association of Canada, this database contains every structure published in the American Mineralogist, The Canadian Mineralogist, and the European Journal of Mineralogy. Structures will be added from additional publications. Searchable by minerals, authors, chemistry, cell parameter and symmetry, or by a simple general search.

Bilbao Crystallographic Server

This site contains crystallographic programs and databases that use data from the International Tables for Crystallography. Arranged in 6 sections, users can select specific criteria and view data.

ChemBank

ChemBank contains data and properties of small molecules, including chemical structure, biological activity, and biological assay.

ChemExper Chemical Directory (CCD)

Search by chemical name, molecular formula, registry number, or substructure & receive synonyms, structure, properties, MSDS, IR, & links to suppliers.

Chemical Entities of Biological Interest (ChEBI)

ChEBI contains nearly 5,000 chemicals with links to their biological effects.

ChemSpider

ChemSpider is a chemical structure database.  It can be used to search, aggregate, and data mine publicly available chemical information, including data from PubChem. It can be searched by exact structure, substructure, and similarity structure as well as by chemical names and molecular formula, and limited by properties. ChemSpider has been enhanced with calculated properties from ACD Labs. ChemSpider provides access to over 35 million structures along with properties and associated information.

Common Chemistry

Chemical Abstracts Service (CAS) and Wikipedia have collaborated to create Common Chemistry. Common Chemistry contains records for about 7,800 substances of widespread general public interest. Each record includes the CAS index name, chemical name synonyms, CAS registry number, formula, structure, and a link to Wikipedia for information about the substance. Common Chemistry can be searched by chemical name or CAS registry number.

Crystal Lattice Structures (US Naval Research Laboratories)

Searchable database of 2D images of crystal structures.

OPSIN:  Open Parser for Systematic IUPAC Nomenclature

Enter a chemical name and receive a structure, a SMILES string, an InChI string, and its CML code (Chemical Markup Language).

PubChem

PubChem is searchable structure database of small molecules with information on bioassay results, biological screenings, and related literature.

Reciprocal Net

Reciprocal Net contains a database of crystallography and molecular structure. It is both searchable and browsable. Funded by NSF, it is currently under development and will become part of the National Science Digital Library.

SIS Chemical Information

Search (using structure or compound identifier) the ChemIDplus database (367,000 chemical records) or the NCI-3D Database (213,628 Substances with 2D and 3D information).

Techniques for Organic Reactions, Visualization, and Spectroscopy Research Group

Wide selection of resources pertaining to molecular modeling and visualization, including software and a number of networked services. From the University of Erlangen-Nürnberg.

Substance Registry System

The Substance Registry System is a database produced by the U.S. Environmental Protection Agency (EPA) containing information on more than 70,000 substances. It identifies chemicals listed in EPA regulations.

X-Ray Crystallography

This University of Wisconsin Website lists searchable repositories and databases containing x-ray crystallographic data.  Books and online learning resources are also listed.

Wikipedia Chemical Structure Explorer

Wikipedia contains entries for over 15,000 substances.  The Wikipedia Chemical Structure Explorer is an interface to find information about those substances.  It includes an exact structure, substructure and similarity search tool, and a browse feature.  Information provided can include occurrence, discovery, structure, names, identifiers, properties, preparation, biosynthesis, history, uses, safety precautions, synthesis and production, role in biology and disease, medical use, adverse effects, pharmacology, references, further readings, and external links.

Subject Guide

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Kathleen Flynn
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