Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9069504

Structure

InChI Key FEQBFCBDBGMWRO-UHFFFAOYSA-N
Smiles CCN(CCCl)c1ccc(cc1)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C16H16Cl2N4O2/c1-2-21(10-9-17)13-5-3-12(4-6-13)19-20-16-8-7-14(22(23)24)11-15(16)18/h3-8,11H,2,9-10H2,1H3/b20-19-

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16Cl2N4O2
Molecular Weight 366.07
AlogP 5.73
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 71.1
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 61813-43-2
NORMAN SUSDAT
PubChem 112734
ChemSpider 101045.0