Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20228002

Structure

InChI Key FGHVLJZWMVYKTE-IUCAKERBSA-N
Smiles COC(=O)C1CCC(=O)N1CN1C(CCC1=O)C(=O)OC
InChI
InChI=1S/C13H18N2O6/c1-20-12(18)8-3-5-10(16)14(8)7-15-9(13(19)21-2)4-6-11(15)17/h8-9H,3-7H2,1-2H3/t8-,9-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18N2O6
Molecular Weight 298.12
AlogP -0.73
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 93.22
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 77269-11-5
NORMAN SUSDAT
PubChem 12634844
ChemSpider 21163187.0