Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5067392

Structure

InChI Key PVIUZYZWJNQCIR-UHFFFAOYSA-N
Smiles CCNc1ccc(Cl)cc1[N+](=O)[O-]
InChI
InChI=1S/C8H9ClN2O2/c1-2-10-7-4-3-6(9)5-8(7)11(12)13/h3-5,10H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9Cl1N2O2
Molecular Weight 200.04
AlogP 2.68
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 55.17
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 28491-95-4
NORMAN SUSDAT
PubChem 97006
ChemSpider 87574.0