Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8NFQ3F76WR
EPA CompTox DTXSID1022398

Structure

InChI Key YXOLAZRVSSWPPT-UHFFFAOYSA-N
Smiles C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
InChI
InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10O7
Molecular Weight 302.04
AlogP 1.99
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 131.36
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 480-16-0
NORMAN SUSDAT
FDA SRS 8NFQ3F76WR
PubChem 5281670
ChemSpider 70572.0