Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00998711

Structure

InChI Key POSHLXMCOVQXJC-UHFFFAOYSA-N
Smiles O=CCC(C)(C)CC(=O)OC
InChI
InChI=1/C8H14O3/c1-8(2,4-5-9)6-7(10)11-3/h5H,4,6H2,1-3H3

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 77514-26-2
NORMAN SUSDAT
PubChem 3018723