Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20964675

Structure

InChI Key NWHFCRJVWNLNHP-UHFFFAOYSA-N
Smiles O=C(OC)C(C1=CC=C(C=C1)[N+](=O)[O-])C
InChI
InChI=1/C10H11NO4/c1-7(10(12)15-2)8-3-5-9(6-4-8)11(13)14/h3-7H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12NO4
Molecular Weight 209.07
AlogP 1.87
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 69.44
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 50415-69-5
NORMAN SUSDAT
PubChem 3016521