Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10223309

Structure

InChI Key ULYZTHQGJXPEFT-UHFFFAOYSA-N
Smiles OCc1c(ccc(Cl)c1)[N+](=O)[O-]
InChI
InChI=1S/C7H6ClNO3/c8-6-1-2-7(9(11)12)5(3-6)4-10/h1-3,10H,4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Cl1N1O3
Molecular Weight 187.0
AlogP 1.74
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 63.37
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 73033-58-6
NORMAN SUSDAT
PubChem 556066
ChemSpider 483470.0