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Showing metabocard for Tetrachlorohydroquinone (HMDB0258872)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:39:51 UTC
Update Date2021-09-26 23:16:05 UTC
HMDB IDHMDB0258872
Secondary Accession NumbersNone
Metabolite Identification
Common NameTetrachlorohydroquinone
DescriptionCucurbita maxima Trysin inhibitor III, also known as 2,3,5,6-tetrachlorohydroquinone or 2,3,5,6-tetrachloro-1,4-benzenediol, belongs to the class of organic compounds known as 1,4-dihydroxy-2-halobenzenoids. These are aromatic compounds containing a 1,-2-dihydroxybenzene moiety, which carries an halogen atom at the ring 2-position. Cucurbita maxima Trysin inhibitor III exists in all living organisms, ranging from bacteria to humans. Cucurbita maxima Trysin inhibitor III has been detected, but not quantified in, fruits. This could make cucurbita maxima trysin inhibitor III a potential biomarker for the consumption of these foods. Cucurbita maxima Trysin inhibitor III is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Cucurbita maxima Trysin inhibitor III. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tetrachlorohydroquinone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tetrachlorohydroquinone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258872 (Tetrachlorohydroquinone)

  Mrv1533004201506182D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  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   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  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
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
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3D MOL for HMDB0258872 (Tetrachlorohydroquinone)

HMDB0258872
     RDKit          3D
Tetrachlorohydroquinone
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.7740   -0.0279   -0.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070   -0.0160   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035    1.1602   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223    2.6518   -0.1038 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    1.1838    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280    2.7041    0.2342 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    0.0194    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788    0.0408    0.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -1.1655    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -2.6536    0.1042 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -1.1997   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -2.7187   -0.2333 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    0.8528   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   -0.8314    0.3301 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
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  8 14  1  0
M  END
Download

3D SDF for HMDB0258872 (Tetrachlorohydroquinone)

  Mrv1533004201506182D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  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   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  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
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258872

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(Cl)C(Cl)=C(O)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H

> <INCHI_KEY>
STOSPPMGXZPHKP-UHFFFAOYSA-N

> <FORMULA>
C6H2Cl4O2

> <MOLECULAR_WEIGHT>
247.88

> <EXACT_MASS>
245.8808901

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
19.2839357874296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrachlorobenzene-1,4-diol

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
3.7822938779999995

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.3108574690454144

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.583780667700351

> <JCHEM_PKA_STRONGEST_BASIC>
-8.087245108340351

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
49.239000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrachlorohydroquinone

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0258872 (Tetrachlorohydroquinone)

HMDB0258872
     RDKit          3D
Tetrachlorohydroquinone
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.7740   -0.0279   -0.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070   -0.0160   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035    1.1602   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223    2.6518   -0.1038 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    1.1838    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280    2.7041    0.2342 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    0.0194    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788    0.0408    0.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -1.1655    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -2.6536    0.1042 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -1.1997   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -2.7187   -0.2333 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    0.8528   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   -0.8314    0.3301 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
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  8 14  1  0
M  END
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PDB for HMDB0258872 (Tetrachlorohydroquinone)

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0       4.001   2.310   0.000  0.00  0.00          Cl+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    2   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0258872 (Tetrachlorohydroquinone)

COMPND    HMDB0258872
HETATM    1  O1  UNL     1       2.774  -0.028  -0.297  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.407  -0.016  -0.151  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.704   1.160  -0.045  1.00  0.00           C  
HETATM    4 CL1  UNL     1       1.622   2.652  -0.104  1.00  0.00          CL  
HETATM    5  C3  UNL     1      -0.675   1.184   0.103  1.00  0.00           C  
HETATM    6 CL2  UNL     1      -1.528   2.704   0.234  1.00  0.00          CL  
HETATM    7  C4  UNL     1      -1.395   0.019   0.150  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.779   0.041   0.298  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.683  -1.165   0.042  1.00  0.00           C  
HETATM   10 CL3  UNL     1      -1.626  -2.654   0.104  1.00  0.00          CL  
HETATM   11  C6  UNL     1       0.684  -1.200  -0.105  1.00  0.00           C  
HETATM   12 CL4  UNL     1       1.515  -2.719  -0.233  1.00  0.00          CL  
HETATM   13  H1  UNL     1       3.273   0.853  -0.327  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.293  -0.831   0.330  1.00  0.00           H  
CONECT    1    2   13
CONECT    2    3    3   11
CONECT    3    4    5
CONECT    5    6    7    7
CONECT    7    8    9
CONECT    8   14
CONECT    9   10   11   11
CONECT   11   12
END
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SMILES for HMDB0258872 (Tetrachlorohydroquinone)

OC1=C(Cl)C(Cl)=C(O)C(Cl)=C1Cl
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INCHI for HMDB0258872 (Tetrachlorohydroquinone)

InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3,5,6-Tetrachloro-1,4-benzenediolChEBI
2,3,5,6-TetrachlorohydroquinoneChEBI
Dihydro-p-chloranilChEBI
TeCHChEBI
Tetrachloro-p-benzohydroquinoneChEBI
Tetrachloro-1,4-hydroquinoneMeSH
1,4-TCHQMeSH
Chemical FormulaC6H2Cl4O2
Average Molecular Weight247.88
Monoisotopic Molecular Weight245.8808901
IUPAC Nametetrachlorobenzene-1,4-diol
Traditional Nametetrachlorohydroquinone
CAS Registry NumberNot Available
SMILES
OC1=C(Cl)C(Cl)=C(O)C(Cl)=C1Cl
InChI Identifier
InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H
InChI KeySTOSPPMGXZPHKP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,4-dihydroxy-2-halobenzenoids. These are aromatic compounds containing a 1,-2-dihydroxybenzene moiety, which carries an halogen atom at the ring 2-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1,4-dihydroxy-2-halobenzenoids
Direct Parent1,4-dihydroxy-2-halobenzenoids
Alternative Parents
Substituents
  • 1,4-dihydroxy-2-halobenzenoid
  • Chlorohydroquinone
  • 3-halophenol
  • 2-halophenol
  • Hydroquinone
  • 3-chlorophenol
  • 2-chlorophenol
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Monocyclic benzene moiety
  • Aryl halide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018489
KNApSAcK IDC00007485
Chemspider ID59970
KEGG Compound IDC03434
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID17042
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1012321
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]