Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7H5JX1S259
EPA CompTox DTXSID0057704

Structure

InChI Key LUBGFMZTGFXIIN-UHFFFAOYSA-N
Smiles CCOC(=O)N1CCC(=O)CC1
InChI
InChI=1S/C8H13NO3/c1-2-12-8(11)9-5-3-7(10)4-6-9/h2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H13N1O3
Molecular Weight 171.09
AlogP 0.81
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 46.61
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 29976-53-2
NORMAN SUSDAT
FDA SRS 7H5JX1S259
PubChem 34767
ChemSpider 31992.0