Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5M66390M78
EPA CompTox DTXSID40210101

Structure

InChI Key BWRBVBFLFQKBPT-UHFFFAOYSA-N
Smiles OCc1c(cccc1)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO3/c9-5-6-3-1-2-4-7(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 612-25-9
NORMAN SUSDAT
FDA SRS 5M66390M78
PubChem 11923
ChemSpider 11429.0