Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00887393

Structure

InChI Key IZLBYQPKAHATAF-UHFFFAOYSA-N
Smiles O(C1=CC=C(C=C1)C(C=2C=CC=CC2)(C)C)CC=3C=CC=CC3
InChI
InChI=1/C22H22O/c1-22(2,19-11-7-4-8-12-19)20-13-15-21(16-14-20)23-17-18-9-5-3-6-10-18/h3-16H,17H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22O
Molecular Weight 302.17
AlogP 5.59
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 9.23
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 68443-34-5
NORMAN SUSDAT
PubChem 110267