Ex-European Chemicals Bureau : Computational Toxicology - EC Inventory - EINECS (European INventory of Existing Commercial chemical Substances)



In the EU regulatory framework, Existing Chemical substances are those substances listed in EINECS (European INventory of Existing Commercial chemical Substances), an inventory of substances that were deemed to be on the European Community market between 1 January 1971 and 18 September 1981. EINECS was drawn up by the European Commission in the application of Article 13 of Directive 67/548/EEC, as amended by Directive 79/831/EEC, and in accordance with the detailed provisions of Commission Decision 81/437/EEC. In 1993 the Council adopted Council Regulation (EEC) 793/93, more commonly known as the ESR (Existing Substances Regulation), thereby introducing a comprehensive framework for the evaluation and control of existing chemical substances. The EINECS list contains 100,204 substances and is stored on this website: ESIS.


Downloads include:

  • A file (delimited text file) including the raw data stored in ESIS (100,204 chemicals). The following fields are included: EC number, CAS, Name and Formula.
  • A processed file (delimited text file or sd file) with structures (SMILES codes). The file includes 72,561 structures (SMILES). More information on the information included is reported in the document on the "Generation and quality control of EINECS structures".
  • A processed file (delimited text file or sd file) with structures (SMILES codes) suitable for (Q)SAR analysis. For compounds with two or more fragments, the larger fragment was retained and the smaller removed. Structures were charged according the pKa for the functional groups at pH 7.4.


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Doplňující informace

Pole Hodnota
Zdroj http://ecb.jrc.ec.europa.eu/qsar/information-sources/ec_inventory/