Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90992162

Structure

InChI Key HAWZIBYXLZLPNW-UHFFFAOYSA-N
Smiles O=CNC(=O)CC(=O)OCC
InChI
InChI=1/C6H9NO4/c1-2-11-6(10)3-5(9)7-4-8/h4H,2-3H2,1H3,(H,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9NO4
Molecular Weight 159.05
AlogP 0.05
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 75.96
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 71607-36-8
NORMAN SUSDAT
PubChem 3018176