Keyword(s): Human Metabolites
Molecule Category Free-form
UNII S46T894UAK
EPA CompTox DTXSID40177048

Structure

InChI Key AKQJUFWAKHZMIY-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1
InChI
InChI=1S/C12H6Cl3NO3/c13-9-5-11(15)12(6-10(9)14)19-8-3-1-7(2-4-8)16(17)18/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H6Cl3N1O3
Molecular Weight 316.94
AlogP 5.35
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 52.37
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 22532-68-9
NORMAN SUSDAT
FDA SRS S46T894UAK
PubChem 31190
ChemSpider 28932.0