Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40971568

Structure

InChI Key YZWIKXHPIWMMIG-UHFFFAOYSA-N
Smiles OC1C=2C=CC=CC2CC(C=3C=CC(=CC3)C=4C=CC=CC4)C1
InChI
InChI=1/C22H20O/c23-22-15-20(14-19-8-4-5-9-21(19)22)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-13,20,22-23H,14-15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H20O
Molecular Weight 300.15
AlogP 5.12
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 56181-66-9
NORMAN SUSDAT
PubChem 92045