CHEBI:53621 - chloromethylisothiazolinone

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ChEBI Name chloromethylisothiazolinone
Definition A 1,2-thiazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom and a chlorine at C-5. It is a powerful biocide and preservative and is the major active ingredient in the commercial product KathonTM.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C4H4ClNOS
Net Charge 0
Average Mass 149.59900
Monoisotopic Mass 148.97021
InChI InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
SMILES Cn1sc(Cl)cc1=O
Roles Classification
Chemical Role(s): environmental contaminant
Any minor or unwanted substance introduced into the environment that can have undesired effects.
Biological Role(s): antimicrobial agent
A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
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ChEBI Ontology
Outgoing chloromethylisothiazolinone (CHEBI:53621) has functional parent methylisothiazolinone (CHEBI:53620)
chloromethylisothiazolinone (CHEBI:53621) has role antimicrobial agent (CHEBI:33281)
chloromethylisothiazolinone (CHEBI:53621) has role environmental contaminant (CHEBI:78298)
chloromethylisothiazolinone (CHEBI:53621) has role xenobiotic (CHEBI:35703)
chloromethylisothiazolinone (CHEBI:53621) is a 1,2-thiazoles (CHEBI:48902)
chloromethylisothiazolinone (CHEBI:53621) is a organochlorine compound (CHEBI:36683)
Incoming MCI/MI (CHEBI:63556) has part chloromethylisothiazolinone (CHEBI:53621)
Synonyms Sources
2,3-dihydro-2-methyl-3-oxo-5-chloroisothiazole NIST Chemistry WebBook
5-chloro-2-methyl-2H-isothiazol-3-one NIST Chemistry WebBook
5-Chloro-2-methyl-4-isothiazolin-3-one ChemIDplus
methylchloroisothiazolinone ChEBI
Manual Xref Database
Methylchloroisothiazolinone Wikipedia
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Registry Numbers Types Sources
1210149 Reaxys Registry Number Reaxys
1210149 Beilstein Registry Number Beilstein
26172-55-4 CAS Registry Number NIST Chemistry WebBook
26172-55-4 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
10416701 PubMed citation Europe PMC
20492831 PubMed citation Europe PMC
20566902 PubMed citation Europe PMC
21616561 PubMed citation Europe PMC
22994269 PubMed citation Europe PMC
23510348 PubMed citation Europe PMC
23510349 PubMed citation Europe PMC
Last Modified
17 November 2014