Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30966564

Structure

InChI Key VHQZRMCDYDICCK-NEPJUHHUSA-N
Smiles OC1=CC=CC2=C1CC3OC(OC3C2)(C)C
InChI
InChI=1/C13H16O3/c1-13(2)15-11-6-8-4-3-5-10(14)9(8)7-12(11)16-13/h3-5,11-12,14H,6-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16O3
Molecular Weight 220.11
AlogP 2.01
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 38.69
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 52187-19-6
NORMAN SUSDAT
PubChem 12115532