Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80886889

Structure

InChI Key FUCFYAOLAKHLBH-UHFFFAOYSA-N
Smiles O=C1C(=CC2=CC=C(OC)C=C2)C3(CC3C1C)C(C)C
InChI
InChI=1/C18H22O2/c1-11(2)18-10-16(18)12(3)17(19)15(18)9-13-5-7-14(20-4)8-6-13/h5-9,11-12,16H,10H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H22O2
Molecular Weight 270.16
AlogP 3.96
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 67800-84-4
NORMAN SUSDAT
PubChem 106803