Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50964961

Structure

InChI Key GMOOHUQPPFJAQB-UHFFFAOYSA-N
Smiles O=C(OCC)C(C1=CC=C(C=C1)[N+](=O)[O-])C
InChI
InChI=1/C11H13NO4/c1-3-16-11(13)8(2)9-4-6-10(7-5-9)12(14)15/h4-8H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14NO4
Molecular Weight 223.08
AlogP 2.26
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 69.44
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 50712-64-6
NORMAN SUSDAT
PubChem 3016550