Keyword(s): Human Metabolites
Molecule Category Free-form
UNII G58E17X7VE
EPA CompTox DTXSID1044859

Structure

InChI Key QQGYZOYWNCKGEK-UHFFFAOYSA-N
Smiles O=C1OC(=O)c2cc(Oc3ccc4C(=O)OC(=O)c4c3)ccc12
InChI
InChI=1S/C16H6O7/c17-13-9-3-1-7(5-11(9)15(19)22-13)21-8-2-4-10-12(6-8)16(20)23-14(10)18/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H6O7
Molecular Weight 310.01
AlogP 2.1
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 2.0
Polar Surface Area 95.97
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 1823-59-2
NORMAN SUSDAT
FDA SRS G58E17X7VE
PubChem 74574
ChemSpider 67152.0