Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LXP7XTR3CA
EPA CompTox DTXSID90204515

Structure

InChI Key QLLRQJDSYJIXTN-UHFFFAOYSA-N
Smiles OCc1cc(c(Cl)cc1)[N+](=O)[O-]
InChI
InChI=1S/C7H6ClNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/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 55912-20-4
NORMAN SUSDAT
FDA SRS LXP7XTR3CA
PubChem 91933
ChemSpider 83011.0