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Showing metabocard for 2,3,4,6-Tetrachlorophenol (HMDB0245432)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:30:07 UTC
Update Date2021-09-26 22:53:54 UTC
HMDB IDHMDB0245432
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,3,4,6-Tetrachlorophenol
Description2,3,4,6-Tetrachlorophenol, also known as 2,3,4,6-tecp or dowicide 6, belongs to the class of organic compounds known as p-chlorophenols. These are chlorophenols carrying a iodine at the C4 position of the benzene ring. 2,3,4,6-Tetrachlorophenol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2,3,4,6-Tetrachlorophenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3,4,6-tetrachlorophenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3,4,6-Tetrachlorophenol 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 HMDB0245432 (2,3,4,6-Tetrachlorophenol)

  Mrv1572011241503102D          

 11 11  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
    1.4289   -0.0000    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
    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 C   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
    0.7145   -1.2375    0.0000 O   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
  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
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3D MOL for HMDB0245432 (2,3,4,6-Tetrachlorophenol)

HMDB0245432
     RDKit          3D
2,3,4,6-Tetrachlorophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.4636   -0.4910   -0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881   -0.2633   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596   -1.3670   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377   -2.9637   -0.0293 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0969   -1.1400   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    0.1347    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    0.3849    0.0260 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7868    1.2410    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936    2.8575    0.0323 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577    1.0152    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    2.3666    0.0069 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537    0.2392   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.0140   -0.0034 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  5 13  1  0
M  END
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3D SDF for HMDB0245432 (2,3,4,6-Tetrachlorophenol)

  Mrv1572011241503102D          

 11 11  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
    1.4289   -0.0000    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
    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 C   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
    0.7145   -1.2375    0.0000 O   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
  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245432

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H

> <INCHI_KEY>
VGVRPFIJEJYOFN-UHFFFAOYSA-N

> <FORMULA>
C6H2Cl4O

> <MOLECULAR_WEIGHT>
231.88

> <EXACT_MASS>
229.8859755

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
18.436993359606795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,6-tetrachlorophenol

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.085859199666666

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.49060324608362

> <JCHEM_PKA_STRONGEST_BASIC>
-8.124704647418262

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.2581

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorophenols

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245432 (2,3,4,6-Tetrachlorophenol)

HMDB0245432
     RDKit          3D
2,3,4,6-Tetrachlorophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.4636   -0.4910   -0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881   -0.2633   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596   -1.3670   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377   -2.9637   -0.0293 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0969   -1.1400   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    0.1347    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    0.3849    0.0260 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7868    1.2410    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936    2.8575    0.0323 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577    1.0152    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    2.3666    0.0069 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537    0.2392   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.0140   -0.0034 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  5 13  1  0
M  END
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PDB for HMDB0245432 (2,3,4,6-Tetrachlorophenol)

HEADER    PROTEIN                                 24-NOV-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-NOV-15         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM    9 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    3                                                            
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0245432 (2,3,4,6-Tetrachlorophenol)

COMPND    HMDB0245432
HETATM    1  O1  UNL     1      -2.464  -0.491  -0.021  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.088  -0.263  -0.010  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.260  -1.367  -0.012  1.00  0.00           C  
HETATM    4 CL1  UNL     1      -0.938  -2.964  -0.029  1.00  0.00          CL  
HETATM    5  C3  UNL     1       1.097  -1.140  -0.001  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.622   0.135   0.012  1.00  0.00           C  
HETATM    7 CL2  UNL     1       3.351   0.385   0.026  1.00  0.00          CL  
HETATM    8  C5  UNL     1       0.787   1.241   0.015  1.00  0.00           C  
HETATM    9 CL3  UNL     1       1.494   2.857   0.032  1.00  0.00          CL  
HETATM   10  C6  UNL     1      -0.558   1.015   0.004  1.00  0.00           C  
HETATM   11 CL4  UNL     1      -1.651   2.367   0.007  1.00  0.00          CL  
HETATM   12  H1  UNL     1      -3.154   0.239  -0.020  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.761  -2.014  -0.003  1.00  0.00           H  
CONECT    1    2   12
CONECT    2    3    3   10
CONECT    3    4    5
CONECT    5    6    6   13
CONECT    6    7    8
CONECT    8    9   10   10
CONECT   10   11
END
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SMILES for HMDB0245432 (2,3,4,6-Tetrachlorophenol)

OC1=C(Cl)C(Cl)=C(Cl)C=C1Cl
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INCHI for HMDB0245432 (2,3,4,6-Tetrachlorophenol)

InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Hydroxy-2,3,4,6-tetrachlorobenzeneChEBI
2,3,4,6-TeCPChEBI
2,4,5,6-TetrachlorophenolChEBI
Dowicide 6ChEBI
2346-Tetrachloro-phenolHMDB
2,3,4,6-Tetrachlorophenol sodium saltHMDB
Sodium 2,3,4,6-tetrachlorophenolateHMDB
Chemical FormulaC6H2Cl4O
Average Molecular Weight231.88
Monoisotopic Molecular Weight229.8859755
IUPAC Name2,3,4,6-tetrachlorophenol
Traditional Namechlorophenols
CAS Registry NumberNot Available
SMILES
OC1=C(Cl)C(Cl)=C(Cl)C=C1Cl
InChI Identifier
InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H
InChI KeyVGVRPFIJEJYOFN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-chlorophenols. These are chlorophenols carrying a iodine at the C4 position of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassHalophenols
Direct ParentP-chlorophenols
Alternative Parents
Substituents
  • 4-chlorophenol
  • 2-chlorophenol
  • 3-chlorophenol
  • Halobenzene
  • Chlorobenzene
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID5806
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6028
PDB IDNot Available
ChEBI ID132359
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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 ]