Marvin  05060917042D          

  8  8  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  8  1  2  0  0  0  0
  7  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  2  1  0  0  0  0
  8  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <ID>
CHEBI:16509

> <NAME>
1,4-benzoquinone

> <DEFINITION>
The simplest member of the class of 1,4-benzoquinones, obtained by the formal oxidation of hydroquinone to the corresponding diketone. It is a metabolite of benzene.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:49820; CHEBI:8730; CHEBI:12837; CHEBI:15009; CHEBI:18927

> <SYNONYM>
Quinone; Quinone; para-benzoquinone; p-quinone; p-Chinon; p-Benzoquinone; benzoquinone; benzo-1,4-quinone; 2,5-Cyclohexadiene-1,4-dione; 1,4-Benzoquinone; 1,4-benzoquinone; 1,4-benzoquinone; 1,4-Benzochinon

> <IUPAC_NAME>
cyclohexa-2,5-diene-1,4-dione

> <FORMULA>
C6H4O2

> <MASS>
108.09480

> <MONOISOTOPIC_MASS>
108.02113

> <CHARGE>
0

> <SMILES>
O=C1C=CC(=O)C=C1

> <INCHI>
InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H

> <INCHIKEY>
AZQWKYJCGOJGHM-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
773967

> <CAS_REGISTRY_NUMBER>
106-51-4

> <GMELIN_REGISTRY_NUMBER>
2741

> <REAXYS_REGISTRY_NUMBER>
773967

> <CHEMIDPLUS>
106-51-4

> <KEGG_COMPOUND_ACCESSION>
C00472

> <METACYC_ACCESSION>
P-BENZOQUINONE

> <NIST_CHEMISTRY_WEBBOOK>
106-51-4

> <PDBECHEM_ACCESSION>
PLQ

> <WIKIPEDIA_ACCESSION>
1,4-Benzoquinone

> <PUBMED_CITATION>
10462055; 11304127; 1395635; 15182198; 15618234; 15920754; 16484134; 24023812; 25057895; 9118901

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