Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70160387

Structure

InChI Key JPGMJOAPBGZPKD-UHFFFAOYSA-N
Smiles Cc1ccc(Cl)c(c1Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H5Cl2NO2/c1-4-2-3-5(8)7(6(4)9)10(11)12/h2-3H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Cl2N1O2
Molecular Weight 204.97
AlogP 3.21
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 43.14
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 13790-14-2
NORMAN SUSDAT
PubChem 83736
ChemSpider 75558.0