Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60999320

Structure

InChI Key QIZQGVMVRZIBBS-UHFFFAOYSA-N
Smiles O=C(OCC)CCC(C(=O)OCC)(C)C
InChI
InChI=1/C11H20O4/c1-5-14-9(12)7-8-11(3,4)10(13)15-6-2/h5-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H20O4
Molecular Weight 216.14
AlogP 1.92
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 52.6
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 78092-07-6
NORMAN SUSDAT
PubChem 550221