Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30959113

Structure

InChI Key PAQLVBBEBYHSEA-UHFFFAOYSA-N
Smiles O=C1C=C2OC=3C(C=C2C=C1O)=C4C(OC)=C(O)C(OC)=CC4=C(C=5C=CC(O)=CC5OC)C3CC6=CC=C(O)C(O)=C6
InChI
InChI=1/C33H26O10/c1-40-27-12-17(34)5-6-18(27)29-19-13-28(41-2)31(39)33(42-3)30(19)21-10-16-11-24(37)25(38)14-26(16)43-32(21)20(29)8-15-4-7-22(35)23(36)9-15/h4-7,9-14,34-37,39H,8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H26O10
Molecular Weight 582.15
AlogP 5.86
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 159.05
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 38185-48-7
NORMAN SUSDAT