Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30949731

Structure

InChI Key YNHHSHCJKICJLU-UHFFFAOYSA-N
Smiles O=S(C1=CC=C(O)C=C1O)C2=CC=C(O)C=C2O
InChI
InChI=1/C12H10O5S/c13-7-1-3-11(9(15)5-7)18(17)12-4-2-8(14)6-10(12)16/h1-6,13-16H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H10O5S
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 26948-96-9
NORMAN SUSDAT
PubChem 5044578