Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3060295

Structure

InChI Key WGYFINWERLNPHR-UHFFFAOYSA-N
Smiles COc1cccc(c1)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7N1O3
Molecular Weight 153.04
AlogP 1.6
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 52.37
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 555-03-3
NORMAN SUSDAT
PubChem 11140
ChemSpider 21170967.0