Keyword(s): Human Metabolites
Molecule Category Free-form
UNII M8C5EH705I
EPA CompTox DTXSID50197378

Structure

InChI Key WCNLFPKXBGWWDS-UHFFFAOYSA-N
Smiles Oc1cc2c(c(O)c1)c(=O)c(O)c(o2)c1c(O)cccc1
InChI
InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10O6
Molecular Weight 286.05
AlogP 2.28
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 111.13
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 480-15-9
NORMAN SUSDAT
FDA SRS M8C5EH705I
PubChem 5281610
ChemSpider 4444929.0