CAS Registry database

Figure 1. Structure of trans coniferyl alcohol and trans sinapyl alcohol (reproducedfrom reference 30. CAS Registry database records duplicated with permission of CAS, a division of the American Chemical Society).

CAS Registry Numbers are assigned in sequential order as substances are entered into the CAS Registry database for the first time the numbers have no chemical significance. Registry Numbers link the molecular structure diagram, systematic CA index name, synonyms, molecular formula, and other... 

CAS Registry Numbers are included in the printed Chemical Abstracts chemical substance and formula indexes and in the CAS databases. The full set of CAS Registry database information—structures, names, formulas, and ring data—is available for search and display through STN International. CAS Registry information is also available in CAS databases offered by other online system vendors. 

A CASRN is assigned to a substance when it enters the CAS registry database. Each CASRN is a unique numeric identifier that designates only one substance and is generally assigned in sequential order from the time of its inclusion in the database. A CASRN has no chemical significance, but it provides a link to other regulatory databases such as international inventories. 

Alongside this CAS Registry database which is accessible for online searches (Sects. 7.1, 7.2 and 8) CAS has created other databases containing structural information ... 

The Registry Handbook - Number Section contains all the CAS Registry Numbers so far assigned. It is, therefore, a part of the CAS Registry database, which was described in Sect. 1.3.1. 

Consecutive Registry Numbers are awarded to each new substance registered in the CAS Registry database. Although they contain no inherent information about the chemical composition or structure of the substance, they represent a unique identification tag for each substance and its stereo chemical descriptor. E.g. different CAS Registry Numbers are assigned to isomers, chemicals marked with isotopes or ions with different valences. It is important to know that unspecific chemicals also have a unique number ... 

Exactly defined oligomers are indexed individually and receive a unique CAS Registry Number. Starting in 1987 block, grafted and altering copolymers are separately stored in the CAS Registry database. 

In addition to the numeric data (color, solubility, refraction index, spectra, etc.), these factual databases also include a bibliographic section with references or sources and a section with information for the identification of a compound (e.g., name, CAS Registry Number, molecular weight). 

Examples of structure databases are Beilstein, Gmehn, and CAS Registry. 

Specinfo, from Chemical Concepts, is a factual database information system for spectroscopic data with more than 660000 digital spectra of 150000 associated structures [24], The database covers nuclear magnetic resonance spectra ( H-, C-, N-, O-, F-, P-NMR), infrared spectra (IR), and mass spectra (MS). In addition, experimental conditions (instrument, solvent, temperature), coupling constants, relaxation time, and bibliographic data are included. The data is cross-linked to CAS Registry, Beilstein, and NUMERIGUIDE. 

The CAS Registry contains information on all the chemical compounds published in the literature since 1957. The sources of these 21 million compounds are 9000 international journals containing chemical information. The database includes CAS Registry Numbers, the CAS name (not conforming to the lUPAC convention) with synonyms, and molecular and structural formulas. The CAS provides a weekly update (see Section 5.4). 

Compounds are stored as connection tables (CT) in structure and reaction databases, e.g., Beilstein, Cmelin, CAS Registry, and CASREACT. 

Structure and Nomenclature Search System. This system links the collection of chemical databases found in the Chemical Information System (CIS), one of the first interactive systems for stmcture and substmcture searching. References from the separate files can be retrieved by SANSS using CAS Registry Numbers, and the database of stmctures may be searched for stmctures or substmctures. An adaptation of the SANSS software for substmcture searching has been incorporated in the Dmg Information System of the National Cancer Institute for its own use (54). 

Chemical Abstracts and GAS Registry. CAS is especially notable for the thoroughness and high quaUty of its products. The CAS Registry system does a superb job of identifying any chemical that is either involved in new chemistry with hard data, or, since about 1980, specifically claimed in a patent. The MARPAT database has also led CAS to identify the perhaps nonexistent but prophetic substances covered by Markush claims in patents. 

The current version of eChemPortal offers the possibility to retrieve information by searching on chemical names or CAS Registry numbers. The second phase will incorporate additional search options to retrieve and compile specific hazard or other effects data (e.g., toxicity endpoints) from the participating databases. 

CAS Registry. CAS Registry [23], a substance database containing structures and chemical names, has more than 25,000,000 substance records, including more than 16,000,000 organic and inorganic substances and 4,000,000 biosequences. CAS Registry is commercially available from the American Chemical Society. 

ChemIDplus. Published by the U.S. National Library of Medicine, ChemIDplus [62] is a web-based search system, http //chem.sis.nlm.nih.gov/ chemidplus/, that provides free access to structure and nomenclature authority files used for the identification of chemical substances cited in National Library of Medicine (NLM) databases. ChemIDplus also provides structure searching and direct links to biomedical resources at NLM and on the Internet. The database contains over 349,000 chemical records, over 56,000 of which include chemical structures, and is searchable by name, synonym, CAS registry number, molecular formula, classification code, locator code, and structure. 

SciFinder at http //www.cas.org/SCIFINDER/scicover2.html is an easy-to-use desktop research tool that allows the user to explore research topics, browse scientific journals, and access information on the most recent scientific developments. SciFinder Scholar is a desktop research tool designed especially for use by students and faculty to easily access the information in the CAS databases. With either tool, one can search Chemical Abstracts and the CA Registry by author name, research topic, substance identifier, chemical structure, or chemical reaction. 

The inventory of products, isolated intermediates, imports and useful byproducts was initially collected in a complex database with room for additional substances and attributes. For TSCA submission, computer tapes were then easily produced with appropriate plant location grouping and CAS Registry number and inventory number identification. This not only saved considerable clerical effort but assured accuracy in transcription and form preparation. 

CAS Registry Number (CASRN) This unique identifier is assigned by the American Chemical Society to chemicals recorded in the CAS Registry System. This number is used to access various chemical databases including the Hazardous Substances Data Bank (HSDB), CAS Online, Chemical Substances Information Network, and many others. This entry is also useful to conclusively identify a substance regardless of the assigned name. 

The DNP (Chapman HaU/CRC Dictionary of Natural Products) is a comprehensive literature database of around 170 000 isolated natural products from various sources and provides names, chemical structures, CAS registry numbers, extensive source data, uses and applications. 

CNPD (China Natural Products Database) provides for around 10 000 natural products isolated in China, 2D and 3D chemical structures, CAS registry numbers, integrated with related therapeutic uses in TMC (Traditional Chinese Medicine). 

The CHEMINDEX database contains information on over 200 000 chemicals the record contains identification information on a unique chemical substance, including chemical names and synonyms, the CAS registry number, and a list of the CCINFO databases containing information on that substance. 

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