ChEBI
  Marvin  09090512062D          

  9  9  0  0  0  0            999 V2000
    5.4732   -2.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1895   -2.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1752   -3.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406   -4.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564   -3.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480   -2.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4901   -1.7185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001   -2.5433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4344   -4.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  5  6  2  0  0  0  0
  4  5  1  0  0  0  0
  3  4  2  0  0  0  0
  9  4  1  0  0  0  0
  2  3  1  0  0  0  0
  8  2  1  0  0  0  0
M  END
> <ID>
CHEBI:16971

> <NAME>
benzene-1,2,4-triol

> <DEFINITION>
A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:3026; CHEBI:22709; CHEBI:11136; CHEBI:13877

> <SYNONYM>
Hydroxyquinol; Hydroxyhydroquinone; benzene-1,2,4-triol; Benzene-1,2,4-triol; 1,2,4-Trihydroxybenzene; 1,2,4-Benzenetriol; 1,2,4-benzenetriol

> <IUPAC_NAME>
benzene-1,2,4-triol

> <FORMULA>
C6H6O3

> <MASS>
126.11004

> <MONOISOTOPIC_MASS>
126.03169

> <CHARGE>
0

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

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

> <INCHIKEY>
GGNQRNBDZQJCCN-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
533-73-3

> <KEGG_COMPOUND_ACCESSION>
C02814

> <KNAPSACK_ACCESSION>
C00031480

> <METACYC_ACCESSION>
CPD-8130

> <PDBECHEM_ACCESSION>
HQN

> <WIKIPEDIA_ACCESSION>
Benzene-1,2,4-triol

> <PUBMED_CITATION>
21396889; 24578277; 24803113

$$$$