4,5-dichloro-2-n-octyl-3(2H)-isothiazolone (CHEBI:83518)

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ChEBI Name	4,5-dichloro-2-n-octyl-3(2H)-isothiazolone

ChEBI ID	CHEBI:83518

ChEBI ASCII Name	4,5-dichloro-2-n-octyl-3(2H)-isothiazolone

Definition	A 1,2-thiazole that is 1,2-thiazol-3(2H)-one substituted by chloro groups at positions 4 and 5 and an octyl group at position 2. It is used as a fungicide.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

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Formula

C11H17Cl2NOS

Net Charge

Average Mass

282.23000

Monoisotopic Mass

281.04079

InChI

InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3

InChIKey

PORQOHRXAJJKGK-UHFFFAOYSA-N

SMILES

CCCCCCCCn1sc(Cl)c(Cl)c1=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):	fungicide A substance used to destroy fungal pests. 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.

Application(s):	fungicide A substance used to destroy fungal pests.

ChEBI Ontology
Outgoing	4,5-dichloro-2-n-octyl-3(2H)-isothiazolone (CHEBI:83518) has role environmental contaminant (CHEBI:78298) 4,5-dichloro-2-n-octyl-3(2H)-isothiazolone (CHEBI:83518) has role fungicide (CHEBI:24127) 4,5-dichloro-2-n-octyl-3(2H)-isothiazolone (CHEBI:83518) has role xenobiotic (CHEBI:35703) 4,5-dichloro-2-n-octyl-3(2H)-isothiazolone (CHEBI:83518) is a 1,2-thiazoles (CHEBI:48902) 4,5-dichloro-2-n-octyl-3(2H)-isothiazolone (CHEBI:83518) is a organochlorine compound (CHEBI:36683)

IUPAC Name

4,5-dichloro-2-octyl-1,2-thiazol-3(2H)-one

Synonyms	Sources
DCOIT	ChEBI
dichlorooctylisothiazolinone	ChEBI
Kathon 930	ChemIDplus

Citation	Type	Source
24850171	PubMed citation	Europe PMC

Last Modified

06 July 2015