Ketcher 08181616102D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
   11.4444   -8.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4444   -9.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5785   -7.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5785   -9.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7124   -8.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7124   -9.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5785   -6.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8463   -7.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4445   -6.3849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3105   -6.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9445   -5.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9445   -5.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  6  5  2  0     0  0
  3  7  1  0     0  0
  5  8  1  0     0  0
  7  9  1  0     0  0
  9 10  1  0     0  0
  9 11  2  0     0  0
  9 12  2  0     0  0
M  END
> <ID>
CHEBI:68505

> <NAME>
pyrocatechol sulfate

> <DEFINITION>
An aryl sulfate that is catechol with one of the two hydroxy groups substituted by a sulfo group.

> <STAR>
3

> <SYNONYM>
pyrocatechol monosulfate; pyrocatechol hydrogen sulfate; catechol sulfate; catechol monosulfate; 1,2-Benzenediol mono(hydrogen sulphate); 1,2-Benzenediol mono(hydrogen sulfate); (2-hydroxyphenyl)oxidanesulfonic acid

> <IUPAC_NAME>
2-hydroxyphenyl hydrogen sulfate

> <FORMULA>
C6H6O5S

> <MASS>
190.175

> <MONOISOTOPIC_MASS>
189.99359

> <CHARGE>
0

> <SMILES>
C=1C=CC=C(C1OS(O)(=O)=O)O

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

> <INCHIKEY>
MZPWKJZDOCIALD-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
4918-96-1

> <REAXYS_REGISTRY_NUMBER>
1960529

> <CHEMIDPLUS>
4918-96-1

> <PUBMED_CITATION>
22770225

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