Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9065603

Structure

InChI Key YRXIMPFOTQVOHG-UHFFFAOYSA-N
Smiles CN(CC(=O)[O-])C(=O)OC(C)(C)C
InChI
InChI=1S/C8H15NO4/c1-8(2,3)13-7(12)9(4)5-6(10)11/h5H2,1-4H3,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H15N1O4
Molecular Weight 189.1
AlogP 0.94
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 66.84
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 13734-36-6
NORMAN SUSDAT
PubChem 83692
ChemSpider 72545.0