Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70497185

Structure

InChI Key GKLBDKZKXSQUHM-UHFFFAOYSA-N
Smiles Oc1ccc(cc1)C(c1ccccc1)c1ccccc1
InChI
InChI=1S/C19H16O/c20-18-13-11-17(12-14-18)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19-20H

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H16O1
Molecular Weight 260.12
AlogP 4.57
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 20.23
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 791-92-4
NORMAN SUSDAT
PubChem 12414473
ChemSpider 10291821.0