Marvin  02131305462D          

 12 12  0  0  0  0            999 V2000
   16.9006  -17.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7487  -17.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0524  -17.1689    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9006  -19.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5969  -17.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7486  -15.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7488  -19.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5970  -19.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7489  -21.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2139  -17.8443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3891  -16.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7191  -16.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 11  3  2  0  0  0  0
 12  3  2  0  0  0  0
M  END
> <ID>
CHEBI:71157

> <NAME>
2,5-dihydroxybenzenesulfonic acid

> <DEFINITION>
A dihydroxybenzenesulfonic acid that is hydroquinone in which one of the phenyl hydrogens is substituted by a sulfonic acid group.

> <STAR>
3

> <SYNONYM>
Dobesilic acid; 2,5-Dihydroxybenzenesulphonic acid

> <IUPAC_NAME>
2,5-dihydroxybenzenesulfonic acid

> <FORMULA>
C6H6O5S

> <MASS>
190.17400

> <MONOISOTOPIC_MASS>
189.99359

> <CHARGE>
0

> <SMILES>
Oc1ccc(O)c(c1)S(O)(=O)=O

> <INCHI>
InChI=1S/C6H6O5S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,7-8H,(H,9,10,11)

> <INCHIKEY>
IKQCSJBQLWJEPU-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
88-46-0

> <REAXYS_REGISTRY_NUMBER>
2212628

> <CHEMIDPLUS>
88-46-0

> <LINCS_ACCESSION>
LSM-5788

> <PDBECHEM_ACCESSION>
DBX

> <PUBMED_CITATION>
1100669; 22770225

$$$$