CHEBI:81936 - octhilinone

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ChEBI Name octhilinone
ChEBI ID CHEBI:81936
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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information ChemicalBook:CB3221648, eMolecules:27523046, eMolecules:510824, ZINC000002012904
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Formula C11H19NOS
Net Charge 0
Average Mass 213.34000
Monoisotopic Mass 213.11874
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
SMILES CCCCCCCCn1sccc1=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): antifungal agrochemical
Any substance used in acriculture, horticulture, forestry, etc. for its fungicidal properties.
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.
Application(s): antifungal agrochemical
Any substance used in acriculture, horticulture, forestry, etc. for its fungicidal properties.
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ChEBI Ontology
Outgoing 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 Sources
2-n-Octyl-4-isothiazolin-3-one ChemIDplus
2-octyl-2H-isothiazol-3-one NIST Chemistry WebBook
2-Octyl-3(2H)-isothiazolone ChemIDplus
2-Octyl-3-isothiazolinone NIST Chemistry WebBook
2-Octyl-3-isothiazolone NIST Chemistry WebBook
2-Octyl-3-isothioazolone NIST Chemistry WebBook
2-Octyl-4-isothiazolin-3-one ChemIDplus
Octyl-3(2H)-isothiazolone NIST Chemistry WebBook
Octyl-4-isothiazol-3-one NIST Chemistry WebBook
Manual Xrefs Databases
489 PPDB
C18752 KEGG COMPOUND
octhilinone Alan Wood's Pesticides
View more database links
Registry Numbers Types Sources
1211137 Reaxys Registry Number Reaxys
26530-20-1 CAS Registry Number KEGG COMPOUND
26530-20-1 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
20960358 PubMed citation Europe PMC
23182288 PubMed citation Europe PMC
IND87046906 Agricola citation Europe PMC
Last Modified
07 July 2015
General Comment
2014-10-29 Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag