Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20887416

Structure

InChI Key HYEFLBYVQZARSG-UHFFFAOYSA-N
Smiles O=C(OC)C1(C(=O)CCC1)CC#CCC
InChI
InChI=1/C12H16O3/c1-3-4-5-8-12(11(14)15-2)9-6-7-10(12)13/h3,6-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O3
Molecular Weight 208.11
AlogP 1.7
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 43.37
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 68480-23-9
NORMAN SUSDAT
PubChem 109422