Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80971567

Structure

InChI Key AFIAHUCZUURHQW-UHFFFAOYSA-N
Smiles O=C1C=2C=CC=CC2CC(C=3C=CC(=CC3)C=4C=CC=CC4)C1
InChI
InChI=1/C22H18O/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/h1-13,20H,14-15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18O
Molecular Weight 298.14
AlogP 5.27
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 56181-65-8
NORMAN SUSDAT
PubChem 92044