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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 01:23:27 UTC
Update Date2022-03-07 02:56:22 UTC
HMDB IDHMDB0039853
Secondary Accession Numbers
  • HMDB39853
Metabolite Identification
Common Name3,5,6-Trichloro-2-pyridinol
Description3,5,6-Trichloro-2-pyridinol belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom. 3,5,6-Trichloro-2-pyridinol 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 3,5,6-Trichloro-2-pyridinol.
Structure
Data?1563863448
Synonyms
ValueSource
3,5,6-Trichloro-2-pyridin-2-oneChEBI
2,3,5-trichloro-6-HydroxypyridineHMDB
2-Hydroxy-3,5,6-trichloropyridineHMDB
3,5,6 trichloro 2-PyridinalHMDB
3,5,6-trichloro-2(1H)-PyridinoneHMDB
3,5,6-trichloro-2(1H)-PyridoneHMDB
3,5,6-trichloro-2-HydroxypyridineHMDB
3,5,6-trichloro-2-Pyridinol sodium saltHMDB, MeSH
3,5,6-trichloro-2-PyridoneHMDB
3,5,6-Trichloropyridin-2-olHMDB
3,5,6-Trichloropyridine-2-olHMDB
TCPHMDB
3,5,6-Trichloro-2-pyridinolChEBI
Chemical FormulaC5H2Cl3NO
Average Molecular Weight198.434
Monoisotopic Molecular Weight196.920196812
IUPAC Name3,5,6-trichloropyridin-2-ol
Traditional Name3,5,6-trichloro-2-pyridinol
CAS Registry Number6515-38-4
SMILES
OC1=NC(Cl)=C(Cl)C=C1Cl
InChI Identifier
InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10)
InChI KeyWCYYAQFQZQEUEN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHalopyridines
Direct ParentPolyhalopyridines
Alternative Parents
Substituents
  • Polyhalopyridine
  • Dihydropyridine
  • 2-halopyridine
  • Pyridinone
  • Aryl chloride
  • Aryl halide
  • Hydropyridine
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point208 - 209 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP3.21Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.56 g/LALOGPS
logP2.97ALOGPS
logP3.08ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)8.92ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area33.12 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.67 m³·mol⁻¹ChemAxon
Polarizability15.74 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+132.31830932474
DeepCCS[M-H]-129.42930932474
DeepCCS[M-2H]-166.21630932474
DeepCCS[M+Na]+141.4330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,5,6-Trichloro-2-pyridinolOC1=NC(Cl)=C(Cl)C=C1Cl2396.4Standard polar33892256
3,5,6-Trichloro-2-pyridinolOC1=NC(Cl)=C(Cl)C=C1Cl1423.4Standard non polar33892256
3,5,6-Trichloro-2-pyridinolOC1=NC(Cl)=C(Cl)C=C1Cl1382.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,5,6-Trichloro-2-pyridinol,1TMS,isomer #1C[Si](C)(C)OC1=NC(Cl)=C(Cl)C=C1Cl1499.0Semi standard non polar33892256
3,5,6-Trichloro-2-pyridinol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(Cl)=C(Cl)C=C1Cl1739.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,5,6-Trichloro-2-pyridinol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-0900000000-a8d0dcf1238c002d710f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5,6-Trichloro-2-pyridinol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9780000000-182bcca8f562126cdb9a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5,6-Trichloro-2-pyridinol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5,6-Trichloro-2-pyridinol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol LC-ESI-ITFT , negative-QTOFsplash10-0002-0900000000-24319f7e7be94aa378aa2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol LC-ESI-ITFT , negative-QTOFsplash10-0002-0900000000-010b5469eb116a1f53362017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol LC-ESI-ITFT , negative-QTOFsplash10-0002-0900000000-446f93186467bb80f9542017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol LC-ESI-ITFT , negative-QTOFsplash10-0002-0900000000-ca4140de2afe8e45a9662017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol LC-ESI-ITFT , negative-QTOFsplash10-0002-0900000000-18690d81ddad8e55961e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol LC-ESI-ITFT , negative-QTOFsplash10-0002-0900000000-1ba7f842ee52ab0b35452017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol LC-ESI-ITFT , negative-QTOFsplash10-0002-0900000000-446f93186467bb80f9542017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol LC-ESI-ITFT , negative-QTOFsplash10-0002-0900000000-ca4140de2afe8e45a9662017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol LC-ESI-ITFT , negative-QTOFsplash10-0002-0900000000-18690d81ddad8e55961e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol LC-ESI-ITFT , negative-QTOFsplash10-0002-0900000000-97a4d92376f2feb2a4102017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 45V, Negative-QTOFsplash10-0002-0900000000-ca4140de2afe8e45a9662021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 15V, Negative-QTOFsplash10-0002-0900000000-1ba7f842ee52ab0b35452021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 60V, Negative-QTOFsplash10-0002-0900000000-18690d81ddad8e55961e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 35V, Negative-QTOFsplash10-0002-0900000000-010b5469eb116a1f53362021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 30V, Negative-QTOFsplash10-0002-0900000000-446f93186467bb80f9542021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 42V, Positive-QTOFsplash10-0002-0900000000-5ab93b4876e264f0ebeb2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 10V, Positive-QTOFsplash10-0002-0900000000-79182d6d8562e3d1c3e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 20V, Positive-QTOFsplash10-0002-0900000000-737c8618e32269b9dd192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 40V, Positive-QTOFsplash10-03dj-9800000000-de8d0e47c3e1c02dda932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 10V, Negative-QTOFsplash10-0002-2900000000-a180ba0762186c9ea3282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 20V, Negative-QTOFsplash10-0002-0900000000-7bbe890cf4245dcb94ac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 40V, Negative-QTOFsplash10-0007-9400000000-2b3473f74f8f8ee2fa932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 10V, Positive-QTOFsplash10-0002-0900000000-1866005ef66d696d94d72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 20V, Positive-QTOFsplash10-0002-0900000000-e18eaae99f7e77a4a1b12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,6-Trichloro-2-pyridinol 40V, Positive-QTOFsplash10-0a4i-3900000000-385b94ff7b932615db102021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019509
KNApSAcK IDNot Available
Chemspider ID21541
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23017
PDB IDNot Available
ChEBI ID83490
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .