Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80240508

Structure

InChI Key JOFIIJLHJGKEGN-UHFFFAOYSA-N
Smiles CCN(CC)c1c(Oc2ccc(Cl)cc2)cc(c(Cl)c1)[N+](=O)[O-]
InChI
InChI=1S/C16H16Cl2N2O3/c1-3-19(4-2)15-9-13(18)14(20(21)22)10-16(15)23-12-7-5-11(17)6-8-12/h5-10H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16Cl2N2O3
Molecular Weight 354.05
AlogP 5.54
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 55.61
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 94094-38-9
NORMAN SUSDAT
PubChem 2774990
ChemSpider 2055364.0