Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0074891

Structure

InChI Key JTWBMEAENZGSOQ-UHFFFAOYSA-N
Smiles C(Oc1ccccc1)c1ccccc1COc1ccccc1
InChI
InChI=1S/C20H18O2/c1-3-11-19(12-4-1)21-15-17-9-7-8-10-18(17)16-22-20-13-5-2-6-14-20/h1-14H,15-16H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H18O2
Molecular Weight 290.13
AlogP 4.84
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 18.46
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 10403-74-4
NORMAN SUSDAT
PubChem 11162091
ChemSpider 9337191.0