EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:83488 - fipronil-sulfide

ChEBI IDCHEBI:83488
ChEBI Namefipronil-sulfide
Stars
DefinitionA member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfanyl, and amino groups, respectively. It is a metabolite of the agrochemical fipronil.
Last Modified12 November 2014
DownloadsMolfile
FormulaC12H4Cl2F6N4S
Net Charge0
Average Mass421.153
Monoisotopic Mass419.94379
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1SC(F)(F)F
InChIInChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
InChIKeyFQXWEKADCSXYOC-UHFFFAOYSA-N
Roles Classification
Biological Role:
marine xenobiotic metabolite  Any metabolite produced by metabolism of a xenobiotic compound in marine macro- and microorganisms.
ChEBI Ontology
Outgoing Relation(s)
fipronil-sulfide (CHEBI:83488) has role marine xenobiotic metabolite (CHEBI:83399)
fipronil-sulfide (CHEBI:83488) is a (trifluoromethyl)benzenes (CHEBI:83565)
fipronil-sulfide (CHEBI:83488) is a dichlorobenzene (CHEBI:23697)
fipronil-sulfide (CHEBI:83488) is a nitrile (CHEBI:18379)
fipronil-sulfide (CHEBI:83488) is a organic sulfide (CHEBI:16385)
fipronil-sulfide (CHEBI:83488) is a pyrazoles (CHEBI:26410)
IUPAC Name 
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfanyl]-1H-pyrazole-3-carbonitrile
Registry NumbersSources
Reaxys:5835917Reaxys
CAS:120067-83-6ChemIDplus
Citations