4-hydroxychlorothalonil (CHEBI:133542)

ChEBI > Main

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name	4-hydroxychlorothalonil

ChEBI ID	CHEBI:133542

Definition	A 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.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C8HCl3N2O

Net Charge

Average Mass

247.465

Monoisotopic Mass

245.91545

InChI

InChI=1S/C8HCl3N2O/c9-5-3(1-12)6(10)7(11)8(14)4(5)2-13/h14H

InChIKey

MDQKYGOECVSPIW-UHFFFAOYSA-N

SMILES

C1(=C(C(=C(C(=C1Cl)Cl)O)C#N)Cl)C#N

Roles Classification
Biological Role(s):	bacterial xenobiotic metabolite Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria.

ChEBI Ontology
Outgoing	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	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	Sources
4-Hydroxy-2,5,6-trichloro-1,3-benzenedicarbonitrile	ChemIDplus
4-Hydroxy-2,5,6-trichloroisophthalonitrile	ChemIDplus

Last Modified

05 August 2020