Keyword(s): Human Metabolites
Molecule Category Free-form
UNII M4E7MR63DA
EPA CompTox DTXSID70169794

Structure

InChI Key YTYIMDRWPTUAHP-UHFFFAOYSA-N
Smiles Clc1ccc2cc[nH]c2c1
InChI
InChI=1S/C8H6ClN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Cl1N1
Molecular Weight 151.02
AlogP 2.82
Hydrogen Bond Donor 1.0
Polar Surface Area 15.79
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 17422-33-2
NORMAN SUSDAT
FDA SRS M4E7MR63DA
PubChem 87111
ChemSpider 78578.0