Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50884791

Structure

InChI Key DOEOZIKIOFMZJE-UHFFFAOYSA-N
Smiles O=C(OCC([N+](=O)[O-])CC)C(=C)C
InChI
InChI=1/C8H13NO4/c1-4-7(9(11)12)5-13-8(10)6(2)3/h7H,2,4-5H2,1,3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14NO4
Molecular Weight 187.08
AlogP 1.16
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 69.44
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 17977-11-6
NORMAN SUSDAT
PubChem 86643