Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50915731

Structure

InChI Key OITUYDJHTTVPLA-UHFFFAOYSA-N
Smiles O=CC(=O)C(OCCCC)C
InChI
InChI=1/C8H14O3/c1-3-4-5-11-7(2)8(10)6-9/h6-7H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O3
Molecular Weight 158.09
AlogP 0.96
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 43.37
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 94291-55-1
NORMAN SUSDAT
PubChem 3024274