Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7067401

Structure

InChI Key PBVPXGDABWOZGU-UHFFFAOYSA-N
Smiles Cc1cc(O)c(C)c(O)c1OCC=C
InChI
InChI=1S/C11H14O3/c1-4-5-14-11-7(2)6-9(12)8(3)10(11)13/h4,6,12-13H,1,5H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O3
Molecular Weight 194.09
AlogP 2.28
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 49.69
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 28655-63-2
NORMAN SUSDAT
PubChem 119998
ChemSpider 107126.0