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Chemical Identifiers: Sources of Names and Structures

U.T. restricted Restricted to UT-Austin
recommended resource Recommended
critical Most Reliable
structure search Searchable by Structure
caution Open-sourced; use with Caution

ChemExper Chemical Directory structure search caution
Contains records for over 200,000 chemicals, 10,000 MSDS, and 10,000 IR spectra. The directory can be searched by registry number, molecular formula, chemical name or synonyms, physical and chemical characteristics, and substructure. The data are submitted from various sources and should not be considered critically evaluated.

Chemical Structure Lookup Service
Look up whether a structure occurs in various different databases, both public and commercial. Search input must be InChIs, FICuS or uuuuu identifiers, molecular formulas, SMILES, or IDs used in the original individual database. (NIH)

ChemIDplus structure search recommended resource
Chemical database is a dictionary of over 400,000 chemicals (names, synonyms, and structures). ChemIDplus is part of the TOXNET system and includes links to NLM and other databases and resources, including links to federal, state and international agencies. It is searchable by name, synonym, CAS Registry Number, molecular formula, toxicity (LD50), properties, and structure. (National Library of Medicine)

ChemSpider recommended resource caution
Free database of chemical compounds with structures and some physical property data drawn from publicly available sources and collaborators. It links out to multiple external data sources using intelligent open data transfer. (RSC)

Combined Chemical Dictionary U.T. restricted structure search critical recommended resource
Database containing detailed information on over 500,000 chemical substances and their derivatives. It includes descriptive and numerical data on the chemical, physical, spectral and biological properties of compounds; systematic and common names of compounds; literature references; structure diagrams and their associated connection tables. Contains all compounds previously published in: Dictionary of Organic Compounds; Dictionary of Natural Products; Dictionary of Inorganic and Organometallic Compounds; Dictionary of Drugs ; Dictionary of Analytical Reagents; Dictionary of Commonly Cited Compounds.

Common Chemistry critical
A free CAS database containing names, synonyms, formulas and structures for about 7800 chemicals of wide general public interest. Searchable by name or CAS Registry Number.

IUPAC - Recommendations on Organic & Biochemical Nomenclature, Symbols & Terminology
Full text and updates to IUPAC and IUBMB recommendations.

InChI (International Chemical Identifier) is a non-proprietary identifier for chemical substances that can be used in printed and electronic data sources thus enabling easier linking of diverse data compilations. Source code and documentation can be downloaded upon license agreement.

Named Reagents
Structure diagrams and references for some important reagents. (Univ. of Wisconsin)

OPSIN: Open Parser for Systematic IUPAC Nomenclature
This system will parse a chemical name and return a structure, SMILES string, and InChI key. (Univ. of Cambridge)

Organic Compounds Database
Database of 2500 organic compounds, searchable by melting/boiling points, refractive index, element counts, UV and MS peaks, etc. Intended to assist organic lab students with identifying unknowns. (Colby College)

Reaxys structure search U.T. restricted recommended resource
Database of millions organic and inorganic structures, with associated chemical properties and corresponding source literature references back to 1779. Nomenclature tools in Reaxys: Use the "Generate structure from name" tool; or to generate an IUPAC name from a structure use the MarvinSketch structure editor to draw the structure, then click Tools/Naming and select the appropriate convention.

SciFinder - Registry structure search U.T. restricted critical recommended resource
The Registry database indexes names and synonyms for millions of reported substances, mixtures, polymers, biological compounds, and other materials. While Registry does index many trade names found in the chemical literature, CAS makes no systematic effort to gather and index all known trade names for a specific substance. Registry is the definitive source for CAS Registry Numbers for use in searching other tools.

Sigma-Aldrich Catalog critical recommended resource
Searchable product catalog from a major research chemical supplier. Search by catalog number, name, formula, CAS registry number. Chemical/physical information, structure image, FT-IR and NMR spectra, and MSDS are displayable. Registration is required to view some information.

SMILES Translator structure search
NIH site that allows input of chemical structure (via JME applet) or SMILES (Simplified Molecular Input Line Entry System) string, translated to a SMILES output for various formats and purposes.

Wikipedia caution
The web encyclopedia contains a great deal of information on all kinds of chemical compounds. Active curation efforts on several fronts are attempting to improve the quality and reliability of its chemical data content.

see more Trade Names

see more Organic nomenclature


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