Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70885886

Structure

InChI Key HMNXRLQSCJJMBT-UHFFFAOYSA-N
Smiles CCOC(=O)C[C@H](N)C(=O)OCC
InChI
InChI=1S/C8H15NO4/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6H,3-5,9H2,1-2H3/t6-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H15N1O4
Molecular Weight 189.1
AlogP -0.17
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 78.62
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 43101-48-0
NORMAN SUSDAT
PubChem 423728
ChemSpider 375057.0