Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7068504

Structure

InChI Key YEQYGMGQQWXARK-UHFFFAOYSA-N
Smiles O=C1c2c(cccc2)C(=O)c2c1ccc(Cc1ccc(Cc3ccccc3)cc1)c2
InChI
InChI=1S/C28H20O2/c29-27-23-8-4-5-9-24(23)28(30)26-18-22(14-15-25(26)27)17-21-12-10-20(11-13-21)16-19-6-2-1-3-7-19/h1-15,18H,16-17H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H20O2
Molecular Weight 388.15
AlogP 5.64
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 34.14
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 49658-24-4
NORMAN SUSDAT
PubChem 170798
ChemSpider 149325.0