Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 86BTJ68Y9M
EPA CompTox DTXSID1052298

Structure

InChI Key JKTYGPATCNUWKN-UHFFFAOYSA-N
Smiles OCc1ccc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7N1O3
Molecular Weight 153.04
AlogP 1.09
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 63.37
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 619-73-8
NORMAN SUSDAT
FDA SRS 86BTJ68Y9M
PubChem 69275
ChemSpider 62486.0