Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10163054

Structure

InChI Key VZWGUDFNQIAHEY-UHFFFAOYSA-N
Smiles Clc1ccc(cc1)C(=O)c1cnccc1
InChI
InChI=1S/C12H8ClNO/c13-11-5-3-9(4-6-11)12(15)10-2-1-7-14-8-10/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H8Cl1N1O1
Molecular Weight 217.03
AlogP 2.97
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 29.96
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 14548-44-8
NORMAN SUSDAT
PubChem 84518
ChemSpider 76140.0