Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40205996

Structure

InChI Key NWDCIQHALIFWCA-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(CCl)ccc1Cl
InChI
InChI=1S/C7H5Cl2NO2/c8-4-5-1-2-6(9)7(3-5)10(11)12/h1-3H,4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Cl2N1O2
Molecular Weight 204.97
AlogP 2.99
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 43.14
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 57403-35-7
NORMAN SUSDAT
PubChem 93662
ChemSpider 84545.0