Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y65CB79AQC
EPA CompTox DTXSID40862285

Structure

InChI Key OKANYBNORCUPKZ-UHFFFAOYSA-N
Smiles O=C(OCC)C(C(=O)C)CC
InChI
InChI=1/C8H14O3/c1-4-7(6(3)9)8(10)11-5-2/h7H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O3
Molecular Weight 158.09
AlogP 1.16
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 43.37
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 607-97-6
NORMAN SUSDAT
FDA SRS Y65CB79AQC
PubChem 79065