Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50934644

Structure

InChI Key FQQSVXJEJNGDOF-UHFFFAOYSA-N
Smiles O=C1C(OC2OC(C)C(O)C(O)(O)C2(O)O)=C(OC3=CC(O)=C(C(O)=C13)CO)C=4C=CC(O)=C(O)C4
InChI
InChI=1/C22H22O14/c1-7-19(29)21(30,31)22(32,33)20(34-7)36-18-16(28)14-13(5-11(25)9(6-23)15(14)27)35-17(18)8-2-3-10(24)12(26)4-8/h2-5,7,19-20,23-27,29-33H,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22O14
Molecular Weight 510.1
AlogP -1.38
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 4.0
Polar Surface Area 250.97
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 153-17-3
NORMAN SUSDAT