Record Information
Version1.0
Creation date2010-04-08 22:14:24 UTC
Update date2018-05-02 11:46:52 UTC
Primary IDFDB019509
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3,5,6-Trichloro-2-pyridinol
Description3,5,6-Trichloro-2-pyridinol, also known as TCP, 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 an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number6515-38-4
Structure
Thumb
Synonyms
SynonymSource
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
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
2-Pyridinol, 3,5,6-trichloro-biospider
2(1H)-Pyridinone, 3,5,6-trichloro-biospider
2(1H)-Pyridone, 3,5,6-trichloro-biospider
3,5,6-trichloro-2-pyridinol sodium saltbiospider
Predicted 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
Chemical FormulaC5H2Cl3NO
IUPAC name3,5,6-trichloropyridin-2-ol
InChI IdentifierInChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10)
InChI KeyWCYYAQFQZQEUEN-UHFFFAOYSA-N
Isomeric SMILESOC1=NC(Cl)=C(Cl)C=C1Cl
Average Molecular Weight198.434
Monoisotopic Molecular Weight196.920196812
Classification
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:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 30.26%; H 1.02%; Cl 53.60%; N 7.06%; O 8.06%DFC
Melting PointMp 208-209°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logP3.21HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3,5,6-Trichloro-2-pyridinol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-0900000000-a8d0dcf1238c002d710fSpectrum
Predicted GC-MS3,5,6-Trichloro-2-pyridinol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9780000000-182bcca8f562126cdb9aSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0002-0900000000-24319f7e7be94aa378aaSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0002-0900000000-010b5469eb116a1f5336Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0002-0900000000-446f93186467bb80f954Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0002-0900000000-ca4140de2afe8e45a966Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0002-0900000000-18690d81ddad8e55961eSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0002-0900000000-1ba7f842ee52ab0b3545Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0002-0900000000-446f93186467bb80f954Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0002-0900000000-ca4140de2afe8e45a966Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0002-0900000000-18690d81ddad8e55961eSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0002-0900000000-97a4d92376f2feb2a410Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-79182d6d8562e3d1c3e6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-737c8618e32269b9dd19Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dj-9800000000-de8d0e47c3e1c02dda93Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-2900000000-a180ba0762186c9ea328Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-7bbe890cf4245dcb94acSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-9400000000-2b3473f74f8f8ee2fa93Spectrum
NMRNot Available
ChemSpider ID21541
ChEMBL IDCHEMBL3186214
KEGG Compound IDNot Available
Pubchem Compound ID23017
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39853
CRC / DFC (Dictionary of Food Compounds) IDMBM86-S:MBM86-S
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference