Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20982738

Structure

InChI Key HBJPUWYQVWIKSD-UHFFFAOYSA-N
Smiles O=C(OCC)C(=O)CC(=O)C(C)C
InChI
InChI=1/C9H14O4/c1-4-13-9(12)8(11)5-7(10)6(2)3/h6H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O4
Molecular Weight 186.09
AlogP 0.73
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 60.44
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 64195-85-3
NORMAN SUSDAT
PubChem 3017501