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

Structure

InChI Key WNHUSXOIBXEAMM-UHFFFAOYSA-N
Smiles O=C(OC(C1=CC=C(OC)C=C1)C)CC
InChI
InChI=1/C12H16O3/c1-4-12(13)15-9(2)10-5-7-11(14-3)8-6-10/h5-9H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O3
Molecular Weight 208.11
AlogP 2.71
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 35.53
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 35279-24-4
NORMAN SUSDAT
PubChem 3015754