Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YJ45VSJ5KL
EPA CompTox DTXSID00177064

Structure

InChI Key UXBLYMUHQJDAFO-UHFFFAOYSA-N
Smiles CCOC(=O)C(CC=C(C)C)C(=O)OCC
InChI
InChI=1S/C12H20O4/c1-5-15-11(13)10(8-7-9(3)4)12(14)16-6-2/h7,10H,5-6,8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20O4
Molecular Weight 228.14
AlogP 2.09
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 52.6
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 22539-80-6
NORMAN SUSDAT
FDA SRS YJ45VSJ5KL
PubChem 89748
ChemSpider 81006.0