Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q85WG3ST7A
EPA CompTox DTXSID30163056

Structure

InChI Key YMTFKKLFLLAFNI-UHFFFAOYSA-N
Smiles Clc1ccc(cc1)C(=O)c1ccncc1
InChI
InChI=1S/C12H8ClNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/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 14548-48-2
NORMAN SUSDAT
FDA SRS Q85WG3ST7A
PubChem 98503
ChemSpider 88958.0