Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KD8QND6427
EPA CompTox DTXSID50181676

Structure

InChI Key KJXSIXMJHKAJOD-LSDHHAIUSA-N
Smiles O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3cc(O)c(O)c(O)c3
InChI
InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H12O8
Molecular Weight 320.05
AlogP 0.89
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 1.0
Polar Surface Area 147.68
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 27200-12-0
NORMAN SUSDAT
FDA SRS KD8QND6427