Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F829X990IV
EPA CompTox DTXSID0060698

Structure

InChI Key CWNPOQFCIIFQDM-UHFFFAOYSA-N
Smiles OCc1cccc(c1)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO3/c9-5-6-2-1-3-7(4-6)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 619-25-0
NORMAN SUSDAT
FDA SRS F829X990IV
PubChem 69267
ChemSpider 62479.0