Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00221379

Structure

InChI Key FTLFITNFXXERLN-UHFFFAOYSA-N
Smiles OCc1cc(cc(CO)c1)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO4/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3,10-11H,4-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N1O4
Molecular Weight 183.05
AlogP 0.58
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 83.6
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 71176-55-1
NORMAN SUSDAT
PubChem 603032
ChemSpider 524186.0