Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30169210

Structure

InChI Key YJJLOESDBPRZIP-UHFFFAOYSA-N
Smiles CCOC(=O)C(CCC#N)C(=O)OCC
InChI
InChI=1S/C10H15NO4/c1-3-14-9(12)8(6-5-7-11)10(13)15-4-2/h8H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H15N1O4
Molecular Weight 213.1
AlogP 1.03
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 76.39
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 17216-62-5
NORMAN SUSDAT
PubChem 87005
ChemSpider 78480.0