Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GFF5VYC4NB
EPA CompTox DTXSID90172760

Structure

InChI Key WTDHMFBJQJSTMH-UHFFFAOYSA-N
Smiles Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(O)c(Oc1ccc(cc1)c1cc(=O)c3c(o1)cc(O)cc3O)c2O
InChI
InChI=1S/C30H18O10/c31-16-5-1-14(2-6-16)24-12-21(35)28-26(40-24)13-22(36)30(29(28)37)38-18-7-3-15(4-8-18)23-11-20(34)27-19(33)9-17(32)10-25(27)39-23/h1-13,31-33,36-37H

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H18O10
Molecular Weight 538.09
AlogP 5.55
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 170.8
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 19202-36-9
NORMAN SUSDAT
FDA SRS GFF5VYC4NB
PubChem 5281627
ChemSpider 4444946.0