Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00200548

Structure

InChI Key QGUGHEPTGGWCBY-UHFFFAOYSA-N
Smiles Oc1cc(cc(O)c1)S(=O)c1cc(O)cc(O)c1
InChI
InChI=1S/C12H10O5S/c13-7-1-8(14)4-11(3-7)18(17)12-5-9(15)2-10(16)6-12/h1-6,13-16H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H10O5S1
Molecular Weight 266.02
AlogP 1.68
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 97.99
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 52578-55-9
NORMAN SUSDAT
PubChem 104240
ChemSpider 88057.0