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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
Thumb
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
Not 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
logP10(4.37) g/LALOGPS
logP10(4.09) g/LChemAxon
logS10(-3.4) g/LALOGPS
pKa (Strongest Acidic)5.49ChemAxon
pKa (Strongest Basic)-8.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity47.26 m³·mol⁻¹ChemAxon
Polarizability18.44 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3,4,6-TetrachlorophenolOC1=C(Cl)C(Cl)=C(Cl)C=C1Cl2601.2Standard polar33892256
2,3,4,6-TetrachlorophenolOC1=C(Cl)C(Cl)=C(Cl)C=C1Cl1479.9Standard non polar33892256
2,3,4,6-TetrachlorophenolOC1=C(Cl)C(Cl)=C(Cl)C=C1Cl1578.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3,4,6-Tetrachlorophenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-003r-0290000000-e54498d20add875920022021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3,4,6-Tetrachlorophenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3,4,6-Tetrachlorophenol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3,4,6-Tetrachlorophenol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,3,4,6-Tetrachlorophenol 15V, Negative-QTOFsplash10-004i-0090000000-dba09e38f682b17a11532021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,3,4,6-Tetrachlorophenol 90V, Negative-QTOFsplash10-002f-0960000000-6935f4550068caefe8d02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,3,4,6-Tetrachlorophenol 75V, Negative-QTOFsplash10-004i-0390000000-fb2ca22269ec6915af292021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,3,4,6-Tetrachlorophenol 45V, Negative-QTOFsplash10-004i-0090000000-ebb78886c203a8f23a492021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,3,4,6-Tetrachlorophenol 60V, Negative-QTOFsplash10-004i-0090000000-ab23c87a3c90ef81323e2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,6-Tetrachlorophenol 10V, Positive-QTOFsplash10-001i-0090000000-8b6de7f57b32a5a720062016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,6-Tetrachlorophenol 20V, Positive-QTOFsplash10-001i-0090000000-ee0eafe698d950d263622016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,6-Tetrachlorophenol 40V, Positive-QTOFsplash10-001i-0090000000-4c5fd105dcc5e5d6ae682016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,6-Tetrachlorophenol 10V, Negative-QTOFsplash10-004i-0090000000-6b1704d1f490e482dd7e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,6-Tetrachlorophenol 20V, Negative-QTOFsplash10-004i-0090000000-e79219a2ec16c2f305202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,6-Tetrachlorophenol 40V, Negative-QTOFsplash10-004i-0090000000-0cb99900d0a688b1971a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,6-Tetrachlorophenol 10V, Positive-QTOFsplash10-001i-0090000000-1a6c06d5976fc728165d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,6-Tetrachlorophenol 20V, Positive-QTOFsplash10-001i-0090000000-1a6c06d5976fc728165d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,6-Tetrachlorophenol 40V, Positive-QTOFsplash10-001i-3090000000-d79f44295aafb403f2642021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,6-Tetrachlorophenol 10V, Negative-QTOFsplash10-004i-0090000000-dba09e38f682b17a11532021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,6-Tetrachlorophenol 20V, Negative-QTOFsplash10-004i-0090000000-dba09e38f682b17a11532021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,6-Tetrachlorophenol 40V, Negative-QTOFsplash10-004i-2090000000-2542ec1cd4e3715cd7212021-10-12Wishart LabView Spectrum
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 ]