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CHEBI:133542 - 4-hydroxychlorothalonil

ChEBI IDCHEBI:133542
ChEBI Name4-hydroxychlorothalonil
Stars
DefinitionA member of the class of trichlorophenols that is isophthalonitrile substituted at positions 2, 4 and 5 by chloro groups and at position 6 by a hydroxy group. The major metabolite of chlorothalonil.
Last Modified5 August 2020
SubmitterSteve
DownloadsMolfile
FormulaC8HCl3N2O
Net Charge0
Average Mass247.468
Monoisotopic Mass245.91545
SMILESN#Cc1c(O)c(Cl)c(Cl)c(C#N)c1Cl
InChIInChI=1S/C8HCl3N2O/c9-5-3(1-12)6(10)7(11)8(14)4(5)2-13/h14H
InChIKeyMDQKYGOECVSPIW-UHFFFAOYSA-N
Roles Classification
Biological Role:
bacterial xenobiotic metabolite  Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria.
ChEBI Ontology
Outgoing Relation(s)
4-hydroxychlorothalonil (CHEBI:133542) has functional parent isophthalonitrile (CHEBI:38218)
4-hydroxychlorothalonil (CHEBI:133542) has role bacterial xenobiotic metabolite (CHEBI:76976)
4-hydroxychlorothalonil (CHEBI:133542) is a nitrile (CHEBI:18379)
4-hydroxychlorothalonil (CHEBI:133542) is a trichlorophenols (CHEBI:15258)
4-hydroxychlorothalonil (CHEBI:133542) is conjugate acid of 4-hydroxychlorothalonil(1−) (CHEBI:156267)
Incoming Relation(s)
4-hydroxychlorothalonil(1−) (CHEBI:156267) is conjugate base of 4-hydroxychlorothalonil (CHEBI:133542)
IUPAC Name 
2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile
Synonyms  Source
4-Hydroxy-2,5,6-trichloro-1,3-benzenedicarbonitrileChemIDplus
4-Hydroxy-2,5,6-trichloroisophthalonitrileChemIDplus
Manual XrefsDatabases
HMDB0240624HMDB
Registry NumbersSources
Reaxys:2653044Reaxys
CAS:28343-61-5ChemIDplus
Citations