2,3,4,6-Tetrachlorophenol (CHEM003972)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:31:05 UTC
Update Date2016-11-09 01:09:15 UTC
Accession NumberCHEM003972
Identification
Common Name2,3,4,6-Tetrachlorophenol
ClassSmall Molecule
DescriptionA tetrachlorophenol in which the chlorines are located at positions 2, 3, 4, and 6.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • My Exposome Chemicals
  • STOFF IDENT Compounds
  • Sludge Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
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 Mass231.880 g/mol
Monoisotopic Mass229.886 g/mol
CAS Registry Number58-90-2
IUPAC Name2,3,4,6-tetrachlorophenol
Traditional Namechlorophenols
SMILESOC1=C(Cl)C(Cl)=C(Cl)C=C1Cl
InChI IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.098 g/LALOGPS
logP4.37ALOGPS
logP4.09ChemAxon
logS-3.4ALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-003r-0290000000-e54498d20add87592002Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-004i-0090000000-dba09e38f682b17a1153Spectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-002f-0960000000-6935f4550068caefe8d0Spectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-004i-0390000000-fb2ca22269ec6915af29Spectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-004i-0090000000-ebb78886c203a8f23a49Spectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-004i-0090000000-ab23c87a3c90ef81323eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-8b6de7f57b32a5a72006Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-ee0eafe698d950d26362Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0090000000-4c5fd105dcc5e5d6ae68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-6b1704d1f490e482dd7eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-e79219a2ec16c2f30520Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0090000000-0cb99900d0a688b1971aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-1a6c06d5976fc728165dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-1a6c06d5976fc728165dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-3090000000-d79f44295aafb403f264Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-dba09e38f682b17a1153Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-dba09e38f682b17a1153Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2090000000-2542ec1cd4e3715cd721Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0245432
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID5806
ChEBI ID132359
PubChem Compound ID6028
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11995822
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22666246
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23832059
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=25377868
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=27131053
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=4475687
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=6501528
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=7260450
9. 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.