Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60234849

Structure

InChI Key JPAKDWDSBDWWRK-UHFFFAOYSA-N
Smiles COC(=O)CN1CC(=O)CC1=O
InChI
InChI=1S/C7H9NO4/c1-12-7(11)4-8-3-5(9)2-6(8)10/h2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9N1O4
Molecular Weight 171.05
AlogP -1.04
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 63.68
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 85614-53-5
NORMAN SUSDAT
PubChem 44147335
ChemSpider 21165067.0