Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VNU2JFS3LS
EPA CompTox DTXSID60178633

Structure

InChI Key OQMMGSQEZLAGCX-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(Cl)ccc1Oc1c(Cl)cc(Cl)cc1
InChI
InChI=1S/C12H6Cl3NO3/c13-7-1-3-11(9(15)5-7)19-12-4-2-8(14)6-10(12)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 2392-48-5
NORMAN SUSDAT
FDA SRS VNU2JFS3LS
PubChem 75448
ChemSpider 67978.0