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CHEBI:53621 - chloromethylisothiazolinone

ChEBI IDCHEBI:53621
ChEBI Namechloromethylisothiazolinone
Stars
DefinitionA 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.
Last Modified17 November 2014
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC4H4ClNOS
Net Charge0
Average Mass149.602
Monoisotopic Mass148.97021
SMILESCn1sc(Cl)cc1=O
InChIInChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
InChIKeyDHNRXBZYEKSXIM-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
environmental contaminant  Any minor or unwanted substance introduced into the environment that can have undesired effects.
Biological Roles:
xenobiotic  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.
antimicrobial agent  A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
MCI/MI (CHEBI:63556) has part chloromethylisothiazolinone (CHEBI:53621)
IUPAC Name 
5-chloro-2-methyl-1,2-thiazol-3(2H)-one
Synonyms  Source
5-Chloro-2-methyl-4-isothiazolin-3-oneChemIDplus
CMITChEBI
MCIChEBI
methylchloroisothiazolinoneChEBI
5-chloro-2-methyl-2H-isothiazol-3-oneNIST Chemistry WebBook
2,3-dihydro-2-methyl-3-oxo-5-chloroisothiazoleNIST Chemistry WebBook
Manual XrefsDatabases
MethylchloroisothiazolinoneWikipedia
Registry NumbersSources
Reaxys:1210149Reaxys
CAS:26172-55-4ChemIDplus
CAS:26172-55-4NIST Chemistry WebBook
Citations