Keyword(s): Human Metabolites
Molecule Category Free-form
UNII S9AP3A696Y
EPA CompTox DTXSID3068095

Structure

InChI Key YOKGZPNQGIYATO-UHFFFAOYSA-N
Smiles CC(=O)Nc1cc(Cl)c(cc1Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H6Cl2N2O3/c1-4(13)11-7-2-6(10)8(12(14)15)3-5(7)9/h2-3H,1H3,(H,11,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Cl2N2O3
Molecular Weight 247.98
AlogP 3.51
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 75.73
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 38411-17-5
NORMAN SUSDAT
FDA SRS S9AP3A696Y
PubChem 38023
ChemSpider 34858.0