Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40916752

Structure

InChI Key NOLVPZDOFTZBTP-UHFFFAOYSA-N
Smiles O=C(NC(O)C(=O)OCC)C(=C)C
InChI
InChI=1/C8H13NO4/c1-4-13-8(12)7(11)9-6(10)5(2)3/h7,11H,2,4H2,1,3H3,(H,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H13NO4
Molecular Weight 187.08
AlogP 0.4
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 79.12
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 93981-96-5
NORMAN SUSDAT
PubChem 16205916