Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3069984

Structure

InChI Key UGDJBKWHSWJSMB-UHFFFAOYSA-N
Smiles CCN(CCCl)c1cc(C)c(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-]
InChI
InChI=1S/C17H17Cl3N4O2/c1-3-23(7-6-18)12-4-5-16(11(2)8-12)21-22-17-14(19)9-13(24(25)26)10-15(17)20/h4-5,8-10H,3,6-7H2,1-2H3/b22-21+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H17Cl3N4O2
Molecular Weight 414.04
AlogP 6.69
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 71.1
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 63741-10-6
NORMAN SUSDAT
PubChem 114213
ChemSpider 102288.0