Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50916288

Structure

InChI Key YWXNHKPRAUFNLS-UHFFFAOYSA-N
Smiles O=C(OCC)CC1NC(=O)CC1
InChI
InChI=1/C8H13NO3/c1-2-12-8(11)5-6-3-4-7(10)9-6/h6H,2-5H2,1H3,(H,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H13NO3
Molecular Weight 171.09
AlogP 1.06
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 58.89
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 94157-93-4
NORMAN SUSDAT
PubChem 14587546