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Showing metabocard for Chloranil (HMDB0250089)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:03:43 UTC
Update Date2021-09-26 23:01:19 UTC
HMDB IDHMDB0250089
Secondary Accession NumbersNone
Metabolite Identification
Common NameChloranil
Descriptiontetrachloro-1,4-benzoquinone, also known as alpha-chloranil or α-chloranil, belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively. tetrachloro-1,4-benzoquinone 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 a significant number of articles have been published on tetrachloro-1,4-benzoquinone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chloranil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chloranil 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 HMDB0250089 (Chloranil)

  Mrv1572004191602422D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   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
    0.7145   -0.4125    0.0000 C   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
    1.4289   -0.0000    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
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  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
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
M  END
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3D MOL for HMDB0250089 (Chloranil)

HMDB0250089
     RDKit          3D
Chloranil
 12 12  0  0  0  0  0  0  0  0999 V2000
    0.1240   -2.6307   -0.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -1.3665   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   -0.5927   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639   -1.3732   -0.0474 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    0.7277    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    1.6415    0.0737 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489    1.3689    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143    2.6310    0.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    0.5949    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703    1.3780    0.0476 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676   -0.7200   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -1.6588   -0.0744 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11  2  1  0
M  END
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3D SDF for HMDB0250089 (Chloranil)

  Mrv1572004191602422D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   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
    0.7145   -0.4125    0.0000 C   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
    1.4289   -0.0000    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
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  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
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250089

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11

> <INCHI_KEY>
UGNWTBMOAKPKBL-UHFFFAOYSA-N

> <FORMULA>
C6Cl4O2

> <MOLECULAR_WEIGHT>
245.86

> <EXACT_MASS>
243.86524

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
18.380269727340014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrachlorocyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.5799230779999998

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
50.194

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloranil

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0250089 (Chloranil)

HMDB0250089
     RDKit          3D
Chloranil
 12 12  0  0  0  0  0  0  0  0999 V2000
    0.1240   -2.6307   -0.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -1.3665   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   -0.5927   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639   -1.3732   -0.0474 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    0.7277    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    1.6415    0.0737 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489    1.3689    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143    2.6310    0.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    0.5949    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703    1.3780    0.0476 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676   -0.7200   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -1.6588   -0.0744 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11  2  1  0
M  END
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PDB for HMDB0250089 (Chloranil)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       4.001   2.310   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM    9 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   10 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   11  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    5    7                                                  
CONECT    2    1    6    8                                                  
CONECT    3    4    5    9                                                  
CONECT    4    3    6   10                                                  
CONECT    5    1    3   11                                                  
CONECT    6    2    4   12                                                  
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0250089 (Chloranil)

COMPND    HMDB0250089
HETATM    1  O1  UNL     1       0.124  -2.631  -0.106  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.046  -1.367  -0.055  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.287  -0.593  -0.020  1.00  0.00           C  
HETATM    4 CL1  UNL     1       2.864  -1.373  -0.047  1.00  0.00          CL  
HETATM    5  C3  UNL     1       1.248   0.728   0.033  1.00  0.00           C  
HETATM    6 CL2  UNL     1       2.754   1.642   0.074  1.00  0.00          CL  
HETATM    7  C4  UNL     1      -0.049   1.369   0.055  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.114   2.631   0.106  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.288   0.595   0.020  1.00  0.00           C  
HETATM   10 CL3  UNL     1      -2.870   1.378   0.048  1.00  0.00          CL  
HETATM   11  C6  UNL     1      -1.268  -0.720  -0.033  1.00  0.00           C  
HETATM   12 CL4  UNL     1      -2.734  -1.659  -0.074  1.00  0.00          CL  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    5    5
CONECT    5    6    7
CONECT    7    8    8    9
CONECT    9   10   11   11
CONECT   11   12
END
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SMILES for HMDB0250089 (Chloranil)

ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O
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INCHI for HMDB0250089 (Chloranil)

InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC6Cl4O2
Average Molecular Weight245.86
Monoisotopic Molecular Weight243.86524
IUPAC Nametetrachlorocyclohexa-2,5-diene-1,4-dione
Traditional Namechloranil
CAS Registry NumberNot Available
SMILES
ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O
InChI Identifier
InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11
InChI KeyUGNWTBMOAKPKBL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentP-benzoquinones
Alternative Parents
Substituents
  • P-benzoquinone
  • Alpha-haloketone
  • Alpha-chloroketone
  • Vinylogous halide
  • Chloroalkene
  • Haloalkene
  • Vinyl halide
  • Vinyl chloride
  • Organic oxide
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic 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
PropertyValueSource
logP2.85ALOGPS
logP2.58ChemAxon
logS-5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.19 m³·mol⁻¹ChemAxon
Polarizability18.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID8068
KEGG Compound IDC18933
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID36703
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1286901
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 ]