Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50888618

Structure

InChI Key JLSRPGJKIAJORX-UHFFFAOYSA-N
Smiles COc1cc(ccc1OC(C)OCC)C=CC
InChI
InChI=1/C14H20O3/c1-5-7-12-8-9-13(14(10-12)15-4)17-11(3)16-6-2/h5,7-11H,6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20O3
Molecular Weight 236.14
AlogP 3.49
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 27.69
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 84029-92-5
NORMAN SUSDAT