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CHEBI:83487 - fipronil-sulfone

ChEBI IDCHEBI:83487
ChEBI Namefipronil-sulfone
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)sulfonyl, and amino groups, respectively. It is a metabolite of the agrochemical fipronil.
Last Modified13 July 2015
DownloadsMolfile
FormulaC12H4Cl2F6N4O2S
Net Charge0
Average Mass453.151
Monoisotopic Mass451.93362
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2
InChIKeyLGHZJDKSVUTELU-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-sulfone (CHEBI:83487) has role marine xenobiotic metabolite (CHEBI:83399)
fipronil-sulfone (CHEBI:83487) is a (trifluoromethyl)benzenes (CHEBI:83565)
fipronil-sulfone (CHEBI:83487) is a dichlorobenzene (CHEBI:23697)
fipronil-sulfone (CHEBI:83487) is a nitrile (CHEBI:18379)
fipronil-sulfone (CHEBI:83487) is a pyrazoles (CHEBI:26410)
fipronil-sulfone (CHEBI:83487) is a sulfone (CHEBI:35850)
IUPAC Name 
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfonyl]-1H-pyrazole-3-carbonitrile
Registry NumbersSources
Reaxys:8729974Reaxys
CAS:120068-36-2ChemIDplus
Citations