Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20942594

Structure

InChI Key PHYKMMVEUJESOM-UHFFFAOYSA-N
Smiles O=C1OC2=C(C(OC)=CC=3OC4OC(O)CC4C32)C5=C1C(=O)OCC5
InChI
InChI=1/C17H14O8/c1-21-8-5-9-12(7-4-10(18)24-17(7)23-9)14-11(8)6-2-3-22-15(19)13(6)16(20)25-14/h5,7,10,17-18H,2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14O8
Molecular Weight 346.07
AlogP 1.06
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 104.43
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 20421-10-7
NORMAN SUSDAT
PubChem 105095