octhilinone (CHEBI:81936)

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CHEBI:81936 - octhilinone

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ChEBI ID	CHEBI:81936
ChEBI Name	octhilinone
Stars
Definition	A member of the class of 1,2-thiazole that is 1,2-thiazol-3-one substituted on the nitrogen (position 2) by an octyl group. A fungicide and antibacterial agent, it is used for treatment of canker and other fungal and bacterial diseases in fruit trees. It is no longer approved for use within the European Union.
Last Modified	7 July 2015
Downloads	Molfile

Formula	C11H19NOS
Net Charge	0
Average Mass	213.346
Monoisotopic Mass	213.11874
SMILES	CCCCCCCCn1sccc1=O
InChI	InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
InChIKey	JPMIIZHYYWMHDT-UHFFFAOYSA-N

Roles Classification

Chemical Role:	environmental contaminant Any minor or unwanted substance introduced into the environment that can have undesired effects.
Biological Roles:	antibacterial agent A substance (or active part thereof) that kills or slows the growth of bacteria. 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. antifungal agrochemical Any substance used in acriculture, horticulture, forestry, etc. for its fungicidal properties.
Application:	antifungal agrochemical Any substance used in acriculture, horticulture, forestry, etc. for its fungicidal properties.

ChEBI Ontology

Outgoing Relation(s)
	octhilinone (CHEBI:81936) has role antibacterial agent (CHEBI:33282)
	octhilinone (CHEBI:81936) has role antifungal agrochemical (CHEBI:86328)
	octhilinone (CHEBI:81936) has role environmental contaminant (CHEBI:78298)
	octhilinone (CHEBI:81936) has role xenobiotic (CHEBI:35703)
	octhilinone (CHEBI:81936) is a 1,2-thiazoles (CHEBI:48902)

IUPAC Name
2-octyl-1,2-thiazol-3(2H)-one

Synonyms	Source
2-n-Octyl-4-isothiazolin-3-one	ChemIDplus
2-Octyl-3(2H)-isothiazolone	ChemIDplus
2-Octyl-4-isothiazolin-3-one	ChemIDplus
2-Octyl-3-isothioazolone	NIST Chemistry WebBook
Octyl-3(2H)-isothiazolone	NIST Chemistry WebBook
Octyl-4-isothiazol-3-one	NIST Chemistry WebBook

Manual Xrefs	Databases
C18752	KEGG COMPOUND
octhilinone	Alan Wood's Pesticides
489	PPDB

Registry Numbers	Sources
Reaxys:1211137	Reaxys
CAS:26530-20-1	KEGG COMPOUND
CAS:26530-20-1	ChemIDplus

Citations