Chemicals Name File

The Chemdata Systems at Merck Sharp Dohme Research Laboratories have grown over the past dozen years from a few manual files to a complete network of Interfaceable, searchable data bases For the purpose of comparison, the original systems consisted of (1) a chemical structure file which utilized Che classification system which was developed by Dr. F. Wlselogle ( 1) In 19A6 (2) a manual Index card file of the sample repository (3) transaction summary sheets containing manually posted transmittals and (4) a chemical name file which was a portion of the record of the transaction summary sheets. 

The CSIS system, as Illustrated In Figure 16 extracts ancillary data from the chemical name file, the sample repository file and the biodata file. In the case of biodata. 

Chemical Names. Figure 17 Illustrates the format of the Chemical Name File. 

L-590,226 16T MIX INDOMETHACIN WITH LACTOSE Figure 17. Chemical name file... 

Registry File. This CAS file contains more than 11.8 million chemical substance records. About 8,000—14,000 records are added each week as new substances are identified by the CAS Registry System. The substance records contain CAS Registry Numbers, chemical names, stmctures, molecular formulas, ring data biosequence information, and classes for polymers. AH of this information may be displayed. 

Figure 16.1 illustrates the process we recommend for obtaining chemical property data [5]. Assessors usually start with a chemical name or synonym, Chemical Abstracts Service (CAS) Registry Number, and/or the chemical structure. The first task is to confirm the identification and structure of the chemical of interest. The largest (over 30 million chemicals) and most authoritative, but a relatively expensive source of chemical identification information is the Chemical Registry file of the American Chemical Society. However, there are several... 

Substantial attention and progress has been made in the development of procedures to effect conversion between chemical substance representations. Zamora and Davis [26] describe an algorithm to convert a coordinate representation of a chemical substance (derived from input by a chemical typewriter) to a connection table. An approach for interactive input of a structure diagram and conversion of this representation to a connection table suitable for substructure searching is discussed by Feldmann [27]. The conversion of systematic nomenclature to connection tables offers a powerful editing tool as well as a potential mechanism for conversion of name files to connection tables this type of conversion is described by Vander Stouw [28]. 

Table 2. An extract from the MS ANALYTICAL DATA spreadsheet PDFIndex showing the OPCW Code, Chemical name, CAS number, Schedule number, Link to PDF files and link to the electronic MS data in the NIST MS Database...

OPCW code Chemical name CAS Schedule Link to PDF file Link to NIST MS search... 

This database is an on-line, interactive chemical dictionary file which includes information on CAS Registry Numbers, chemical names, synonyms, and other information. 

CAS ONLINE is Chemical Abstracts Service s computerized system that provides access to substance information from the CAS registry file. CAS ONLINE allows users to search for substances on the basis of structural units, registry number, chemical name, or molecular formula. Portions of the CAS information base are licensed by several information vendors. 

CHEMSEARCH is a dictionary listing of the most recently cited substances in CA Search (File 4) and is a companion file to CHEMNAME (File 31). For each substance listed, the following information is provided CAS Registry Number, molecular formula, and CA Substance Index Names. CHEMSEARCH includes all new chemical substances cited in the latest six issues of Chemical Abstracts. Also included are additional chemical substance search terms generated specifically for all DIALOG chemical name dictionaries. Chemical substances already in CHEMNAME are not included. Only the... 

ChemIDplus (http //chem.sis.nlm.nih.gov/chemidplus) is a search engine which allows retrieval of about 350000 chemical substance files. Files may include structure (65 000 sttuctures available), official name, systematic name, other names, classification code (therapeutic use), miolecular formula, STN locator code and CAS registry number. 

The TSCA Inventory is divided into two parts (1) the publicly accessible non-confidential Inventory that is readily accessed using the CASRN for chemical substances and (2) a confidential Inventory accessible only by the EPA through their TSCA Inventory Master File. For substances listed on the confidential portion of the Inventory, a generic name that masks the specific chemical identity of the substance and an accession number are placed on the non-confidential portion of the Inventory, and the specific chemical name is placed only on the confidential portion of the Inventory. 

In all our discussion of computer searching so far, we have really only been concerned with establishing within a search file the existence of certain specified character strings. However, if we go back to our chemist doing his manual searching we will realise that it is not merely the occurrence of particular key words which "triggers him off" he also takes into account their context. For instance he may be very interested in the ultraviolet spectra of unsaturated ketones but not at all interested in their infrared spectra. The mere occurrence of suitable chemical names will not alone be enough to arouse his interest. 

The nomenclature papers all provide guidance in interpreting the chemical names on the Inventory so that prospective manufacturers and importers can determine if they must file a PMN before they commence manufacturing or importation. They also assist PMN filers with selecting the proper name of their chemicals. 

Chemical names and synonyms are the most important keys to retrieval of data from the ECDIN databank. The synonyms stored in the ECDIN files can be divided into three groups, synonyms from the files of Chemical Abstracts Service, names used by the European Customs Union, and names from other sources. The first group of names is mainly in the English language, whereas the two other groups contain names in more European languages. Figure 1 shows different names for butanoic acid. 

This compound-oriented chemical dictionary file covers all compounds cited in the literature from 1972 to date. It may be searched by chemical name or fragment, by molecular formula or molecular formula fragment, or by group or row within the periodic chart. Each record contains a registry number, the molecular formula, and Chemical Abstract s rigorous nomenclature for a specific chemical. 

In general, for each substance, an unambiguous and unique name was chosen as the preferred name. For organic substances, it is usually one of the various systematic names recommended by lUPAC [79IU1]. A few other systematic names and widely used trivial names were adopted as synonyms. The symbols used to denote the natural elements are those recommended by lUPAC [91IU1]. Each substance is characterized by its chemical name and by its Chemical Abstracts Service (CAS) Registry Number to allow a well-defined search where chemical names are difficult or different chemical names are in common use. The CAS-registry number can be searched for in all disk files without difficulty. 

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