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

Record Information
Version1.0
Creation Date2016-05-19 01:31:05 UTC
Update Date2026-08-23 08:19:25 UTC
Accession NumberCHEM003972
Identification
Common Name2,3,4,6-Tetrachlorophenol
ClassSmall Molecule
Description
A 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
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
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.