Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80208183

Structure

InChI Key YADOEPHJIBKBCN-UHFFFAOYSA-N
Smiles Nc1c(c(Cl)ccc1)[N+](=O)[O-]
InChI
InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H,8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5Cl1N2O2
Molecular Weight 172.0
AlogP 1.83
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 69.16
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 59483-54-4
NORMAN SUSDAT
PubChem 101068
ChemSpider 91312.0