Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00190117

Structure

InChI Key FTUHJYUSTWIPBN-UHFFFAOYSA-N
Smiles Clc1ccc(cc1)c1nn(cc1C=O)c1ccccc1
InChI
InChI=1S/C16H11ClN2O/c17-14-8-6-12(7-9-14)16-13(11-20)10-19(18-16)15-4-2-1-3-5-15/h1-11H

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H11Cl1N2O1
Molecular Weight 282.06
AlogP 4.01
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 34.89
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 36663-00-0
NORMAN SUSDAT
PubChem 703492
ChemSpider 613253.0