Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q84FCS2AEB
EPA CompTox DTXSID50226819

Structure

InChI Key RJNICNBRGVKNSR-UHFFFAOYSA-N
Smiles CCOC(=O)C(C(=O)OCC)C(C)(C)C
InChI
InChI=1S/C11H20O4/c1-6-14-9(12)8(11(3,4)5)10(13)15-7-2/h8H,6-7H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H20O4
Molecular Weight 216.14
AlogP 1.77
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 52.6
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 759-24-0
NORMAN SUSDAT
FDA SRS Q84FCS2AEB
PubChem 69798
ChemSpider 62997.0