Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4070746

Structure

InChI Key ITPXXHNVFVJOTN-UHFFFAOYSA-N
Smiles CCN(CC)c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-]
InChI
InChI=1S/C16H16Cl2N4O2/c1-3-21(4-2)12-7-5-11(6-8-12)19-20-16-14(17)9-13(22(23)24)10-15(16)18/h5-10H,3-4H2,1-2H3/b20-19+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16Cl2N4O2
Molecular Weight 366.07
AlogP 6.16
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 71.1
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 67875-01-8
NORMAN SUSDAT
PubChem 105908
ChemSpider 95438.0