Molecule ID: 34217

IUPAC Name: 2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile

Description: The molecule is 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. It has a role as a bacterial xenobiotic metabolite. It is a member of trichlorophenols and a nitrile. It derives from an isophthalonitrile.

SMILES: N#Cc1c(O)c(Cl)c(Cl)c(C#N)c1Cl

SELFIES: [N][#C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][Ring1][C][#N][=C][Ring1][O][Cl]

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

Molecular Properties:
- Polar Surface Area: 67.8 Ų
- LogP: 2.5