Showing metabocard for Hydroquinone (MMDBc0032839)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 22:01:45 UTC
Update Date2022-08-31 21:44:08 UTC
Metabolite IDMMDBc0032839
Metabolite Identification
Common NameHydroquinone
DescriptionHydroquinone, also benzene-1,4-diol, is an aromatic organic compound which is a type of phenol, having the chemical formula C6H4(OH)2. Its chemical structure has two hydroxyl groups bonded to a benzene ring in a para position. Hydroquinone is a white gr
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f5a9047eec8>


  Mrv1652309272007412D          

  8  8  0  0  0  0            999 V2000
   -1.8971    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826    0.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -0.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f5a9047eec8>

HMDB0002434
     RDKit          3D
Hydroquinone
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.7667   -0.3408    0.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965   -0.2106    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908   -1.2876   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646   -1.1361   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756    0.1001   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400    0.2551   -0.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778    1.1853   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727    1.0170    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707    0.4113    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467   -2.2705   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -1.9767   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296    0.1970    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497    2.1709    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968    1.8856    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
M  END
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3D SDF for #<Metabolite:0x00007f5a9047eec8>


  Mrv1652309272007412D          

  8  8  0  0  0  0            999 V2000
   -1.8971    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826    0.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -0.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032839

> <DATABASE_NAME>
MIME

> <SMILES>
OC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H

> <INCHI_KEY>
QIGBRXMKCJKVMJ-UHFFFAOYSA-N

> <FORMULA>
C6H6O2

> <MOLECULAR_WEIGHT>
110.1106

> <EXACT_MASS>
110.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.751706760439284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene-1,4-diol

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.3661151726666665

> <ALOGPS_LOGS>
-0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.553013032476033

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.676283592749463

> <JCHEM_PKA_STRONGEST_BASIC>
-5.887165947200477

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
30.0198

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-hydroquinone

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f5a9047eec8>

HMDB0002434
     RDKit          3D
Hydroquinone
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.7667   -0.3408    0.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965   -0.2106    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908   -1.2876   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646   -1.1361   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756    0.1001   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400    0.2551   -0.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778    1.1853   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727    1.0170    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707    0.4113    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467   -2.2705   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -1.9767   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296    0.1970    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497    2.1709    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968    1.8856    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
M  END
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PDB for #<Metabolite:0x00007f5a9047eec8>

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0      -3.541   0.999   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.875   1.769   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.209   0.999   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.209  -0.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.875  -1.311   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.541  -0.541   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.208   1.769   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -7.542  -1.311   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    1                                                            
CONECT    8    4                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for #<Metabolite:0x00007f5a9047eec8>

COMPND    HMDB0002434
HETATM    1  O1  UNL     1       2.767  -0.341   0.392  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.397  -0.211   0.161  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.591  -1.288  -0.138  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.765  -1.136  -0.364  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.376   0.100  -0.300  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.740   0.255  -0.526  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.578   1.185  -0.000  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.773   1.017   0.222  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.371   0.411   0.609  1.00  0.00           H  
HETATM   10  H2  UNL     1       1.047  -2.270  -0.194  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.404  -1.977  -0.599  1.00  0.00           H  
HETATM   12  H4  UNL     1      -3.430   0.197   0.225  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.050   2.171   0.053  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.397   1.886   0.458  1.00  0.00           H  
CONECT    1    2    9
CONECT    2    3    3    8
CONECT    3    4   10
CONECT    4    5    5   11
CONECT    5    6    7
CONECT    6   12
CONECT    7    8    8   13
CONECT    8   14
END
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SMILES for #<Metabolite:0x00007f5a9047eec8>

OC1=CC=C(O)C=C1
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INCHI for #<Metabolite:0x00007f5a9047eec8>

InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
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Synonyms
ValueSource
1,4-BenzenediolChEBI
1,4-DihydroxybenzeneChEBI
4-HydroxyphenolChEBI
Benzene-1,4-diolChEBI
EldoquinChEBI
p-BenzenediolChEBI
p-HydroquinoneChEBI
p-HydroxyphenolChEBI
QuinolChEBI
ArtraMeSH
EldopaqueMeSH
EsotericaMeSH
HidroquilaudeMeSH
HidroquinMeSH
Hidroquinona isdinMeSH
LicostrataMeSH
LustraMeSH
MelanasaMeSH
MelanexMeSH
MelpaqueMeSH
MelquinMeSH
Neostrata HQMeSH
PhiaquinMeSH
SolaquinMeSH
UltraquinMeSH
beta-QuinolMeSH
Hydroquinone, copper (1+) saltMeSH
Hydroquinone, lead (2+) salt (2:1)MeSH
Hydroquinone, monocopper (2+) saltMeSH
1,4-Dihydroxy-benzeenHMDB
1,4-Dihydroxy-benzolHMDB
1,4-DihydroxybenzenHMDB
1,4-DiidrobenzeneHMDB
a-HydroquinoneHMDB
alpha-HydroquinoneHMDB
b-QuinolHMDB
BenzohydroquinoneHMDB
BenzoquinolHMDB
DihydroquinoneHMDB
DihydroxybenzeneHMDB
HydrochinonHMDB
HydrochinoneHMDB
HydroquinolHMDB
HydroquinoleHMDB
Hydroquinone for synthesisHMDB
Hydroquinone GRHMDB
HydroquinoueHMDB
IdrochinoneHMDB
p-DihydroxybenzeneHMDB
P-DioxobenzeneHMDB
p-DioxybenzeneHMDB
P-HydroxybenzeneHMDB
Solaquin forteHMDB
Eldoquin forteMeSH, HMDB
Stratus brand 1 OF hydroquinoneMeSH, HMDB
ICN brand 1 OF hydroquinoneMeSH, HMDB
Plough brand 2 OF hydroquinoneMeSH, HMDB
Eldopaque forteMeSH, HMDB
ICN brand 4 OF hydroquinoneMeSH, HMDB
Black and whiteMeSH, HMDB
ICN brand 2 OF hydroquinoneMeSH, HMDB
ICN brand 3 OF hydroquinoneMeSH, HMDB
Plough brand 1 OF hydroquinoneMeSH, HMDB
Stratus brand 2 OF hydroquinoneMeSH, HMDB
1,4-BenzoquinolPhytoBank
1,4-PhenylenediolPhytoBank
1,4-p-BenzenediolPhytoBank
p-DihydroquinonePhytoBank
p-PhenylenediolPhytoBank
p-QuinolPhytoBank
Molecular FormulaC6H6O2
Average Mass110.1106
Monoisotopic Mass110.036779436
IUPAC Namebenzene-1,4-diol
Traditional Nameα-hydroquinone
CAS Registry Number123-31-9
SMILES
OC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
InChI KeyQIGBRXMKCJKVMJ-UHFFFAOYSA-N