Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90886451

Structure

InChI Key MHTUIBIYJWEQKA-UHFFFAOYSA-N
Smiles O(C1=CC=C(C=C1)C(C=2C=CC=CC2)(C)C)CC3OC3
InChI
InChI=1/C18H20O2/c1-18(2,14-6-4-3-5-7-14)15-8-10-16(11-9-15)19-12-17-13-20-17/h3-11,17H,12-13H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20O2
Molecular Weight 268.15
AlogP 3.79
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 21.76
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 61578-04-9
NORMAN SUSDAT
PubChem 62186