Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40240509

Structure

InChI Key LWXFXDYOFMAQPL-UHFFFAOYSA-N
Smiles CN(C)c1c(Sc2ccc(Cl)cc2)cc(c(Cl)c1)[N+](=O)[O-]
InChI
InChI=1S/C14H12Cl2N2O2S/c1-17(2)13-7-11(16)12(18(19)20)8-14(13)21-10-5-3-9(15)4-6-10/h3-8H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H12Cl2N2O2S1
Molecular Weight 342.0
AlogP 5.12
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 46.38
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 94094-39-0
NORMAN SUSDAT
PubChem 3023510
ChemSpider 2289692.0