Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60175506

Structure

InChI Key YZCWXIRNXBSTTB-UHFFFAOYSA-N
Smiles Oc1c(Cc2ccccc2)cc(cc1)c1ccccc1
InChI
InChI=1S/C19H16O/c20-19-12-11-17(16-9-5-2-6-10-16)14-18(19)13-15-7-3-1-4-8-15/h1-12,14,20H,13H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H16O1
Molecular Weight 260.12
AlogP 4.65
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 21251-97-8
NORMAN SUSDAT
PubChem 88838
ChemSpider 80161.0