Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3071723

Structure

InChI Key DCBNMBIOGUANTC-UHFFFAOYSA-N
Smiles COc1cc(O)c(cc1Cc1cc(c(cc1OC)O)C(=O)c1ccccc1)C(=O)c1ccccc1
InChI
InChI=1S/C29H24O6/c1-34-26-16-24(30)22(28(32)18-9-5-3-6-10-18)14-20(26)13-21-15-23(25(31)17-27(21)35-2)29(33)19-11-7-4-8-12-19/h3-12,14-17,30-31H,13H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H24O6
Molecular Weight 468.16
AlogP 5.17
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 93.06
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 138370-37-3
NORMAN SUSDAT
PubChem 111542
ChemSpider 100079.0