ChEBI
  Marvin  09080513032D          

  9  9  0  0  0  0            999 V2000
    5.4406   -4.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1554   -4.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8696   -4.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1543   -2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1543   -1.9839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690   -3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5835   -2.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401   -3.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256   -2.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  8  1  0  0  0  0
  4  6  2  0  0  0  0
  8  1  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <ID>
CHEBI:16164

> <NAME>
pyrogallol

> <DEFINITION>
A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:45264; CHEBI:482; CHEBI:11135; CHEBI:14985; CHEBI:22708

> <SYNONYM>
Pyrogallol; Pyrogallic acid; benzene-1,2,3-triol; 1,2,3-trihydroxybenzene; 1,2,3-Trihydroxybenzene; 1,2,3-Benzenetriol

> <IUPAC_NAME>
benzene-1,2,3-triol

> <FORMULA>
C6H6O3

> <MASS>
126.11004

> <MONOISOTOPIC_MASS>
126.03169

> <CHARGE>
0

> <SMILES>
Oc1cccc(O)c1O

> <INCHI>
InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H

> <INCHIKEY>
WQGWDDDVZFFDIG-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
87-66-1

> <REAXYS_REGISTRY_NUMBER>
907431

> <CHEMIDPLUS>
87-66-1

> <KEGG_COMPOUND_ACCESSION>
C01108

> <KNAPSACK_ACCESSION>
C00002670

> <METACYC_ACCESSION>
PYROGALLOL

> <WIKIPEDIA_ACCESSION>
Pyrogallol

> <PUBMED_CITATION>
10427737; 18506365; 18760383; 19948158; 24415452; 24458986

$$$$