2,4-dichloro-6-methylphenol (CED0190369)

Record Information
Version1.0
Creation Date2016-10-28 18:51:49 UTC
Update Date2026-08-24 04:17:50 UTC
SynCED IDCED0190369
Secondary Accession Numbers
  • CHEM045994
Identification
Common Name2,4-dichloro-6-methylphenol
ClassSmall Molecule
Description
2,4-dichloro-6-methylphenol is an organic compound with the chemical formula C7H6Cl2O and an average molecular weight of 177.02 g/mol. 2,4-dichloro-6-methylphenol belongs to the halobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. It is further classified as part of the benzenoids superclass. This compound is associated with three recorded sources of release or occurrence. These include electrical and electronic equipment, specifically hybrid capacitors, as well as household cleaning and consumer products, such as soap detergents and bleaching agents.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC7H6Cl2O
Average Molecular Mass177.020 g/mol
Monoisotopic Mass175.980 g/mol
CAS Registry Number1570-65-6
IUPAC Name2,4-dichloro-6-methylphenol
Traditional Name4,6-dichloro-O-cresol
SMILESCC1=CC(Cl)=CC(Cl)=C1O
InChI IdentifierInChI=1S/C7H6Cl2O/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3
InChI KeyWJQZZLQMLJPKQH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentDichlorobenzenes
Alternative Parents
Substituents
  • 1,3-dichlorobenzene
  • 4-halophenol
  • 2-halophenol
  • 2-chlorophenol
  • 4-chlorophenol
  • O-cresol
  • Toluene
  • Phenol
  • Aryl chloride
  • Aryl halide
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organochloride
  • Organooxygen 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
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.79 g/LALOGPS
logP3.44ALOGPS
logP3.39ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)7.82ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.69 m³·mol⁻¹ChemAxon
Polarizability16.27 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-e7eaf34ebc6d19e06856Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-2d03a1c383f3f6c172d1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-06sc-4900000000-4bc09a48b6af6c7604c3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0900000000-ee178295c22a9e6ea8ffNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0900000000-f47903c77277117d85faNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-1900000000-fe6057f8119b58f4d9eaNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
854.0 Log mg/kg [480:1500]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentPubChem
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.Electrical & Electronic EquipmentPubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000555Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.Household cleaning & consumer productsPubChem
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsPubChem
CEDs000579Manufacture Of Iron Or Steel?The manufacture of iron or steel involves various processes, including smelting, refining, and alloying, which can result in the release of synthetic chemicals and contaminants.Industrial manufacturing & chemical processingPubChem
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingPubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000659Transfer Printing?Transfer printing is a process used to apply designs and patterns onto various substrates, commonly utilizing synthetic dyes and inks that can contain hazardous chemicals.Textiles, leather & furnishingsPubChem
CEDs000665Fire Extinguishers?Fire extinguishers contain various synthetic chemicals designed to suppress flames and prevent the spread of fire.Fire suppression systems & agentsPubChem
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementPubChem
CEDs000684Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.Building & ConstructionPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Vacuolar aminopeptidase 1 structureClick to view 3D structureVacuolar aminopeptidase 1P14904Saccharomyces cerevisiae S288cPredicted (SEA)
Prediction Confidence Score
0.353
Applicability Domain
0.353
Statistical Significance
3.00e-05
Supporting Reference Compounds
1
E-value
0.233548
Mitogen-activated protein kinase 1 structureClick to view 3D structureMitogen-activated protein kinase 1P28482HumansPredicted (SEA)
Prediction Confidence Score
0.346
Applicability Domain
0.5
Statistical Significance
0.0347
Supporting Reference Compounds
763
E-value
270.448
Mitogen-activated protein kinase 14 structureClick to view 3D structureMitogen-activated protein kinase 14Q16539HumansPredicted (SEA)
Prediction Confidence Score
0.335
Applicability Domain
0.5
Statistical Significance
0.0419
Supporting Reference Compounds
668
E-value
326.344
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.326
Applicability Domain
0.5
Statistical Significance
0.0293
Supporting Reference Compounds
686
E-value
228.098
Click to view 3D structureThromboxane-A synthaseP24557HumansPredicted (SEA)
Prediction Confidence Score
0.323
Applicability Domain
0.5
Statistical Significance
0.0016
Supporting Reference Compounds
66
E-value
12.2223
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.5
Statistical Significance
0.1205
Supporting Reference Compounds
1130
E-value
938.239
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.5
Statistical Significance
0.1366
Supporting Reference Compounds
1301
E-value
1063.11
Receptor tyrosine-protein kinase erbB-2 structureClick to view 3D structureReceptor tyrosine-protein kinase erbB-2P04626HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.5
Statistical Significance
0.0864
Supporting Reference Compounds
674
E-value
672.539
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.5
Statistical Significance
0.0729
Supporting Reference Compounds
823
E-value
567.677
Transthyretin structureClick to view 3D structureTransthyretinP02766HumansPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.5
Statistical Significance
0.0039
Supporting Reference Compounds
55
E-value
30.3612
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)
Prediction Confidence Score
0.296
Applicability Domain
0.5
Statistical Significance
0.0143
Supporting Reference Compounds
201
E-value
111.558
Click to view 3D structurerRNA adenine N-6-methyltransferaseP02979Staphylococcus aureusPredicted (SEA)
Prediction Confidence Score
0.292
Applicability Domain
0.292 Low confidence
Statistical Significance
1.30e-04
Supporting Reference Compounds
1
E-value
1.01204
Click to view 3D structure23S rRNA methylase leader peptideP10739Escherichia coliPredicted (SEA)
Prediction Confidence Score
0.292
Applicability Domain
0.292 Low confidence
Statistical Significance
1.30e-04
Supporting Reference Compounds
1
E-value
1.01204
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.5
Statistical Significance
0.0559
Supporting Reference Compounds
487
E-value
435.411
Click to view 3D structureCalpain-2 catalytic subunitP43367Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.5
Statistical Significance
0.0055
Supporting Reference Compounds
63
E-value
42.7392
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.5
Statistical Significance
0.0289
Supporting Reference Compounds
343
E-value
225.296
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.5
Statistical Significance
0.0381
Supporting Reference Compounds
391
E-value
296.606
Alpha-2C adrenergic receptor structureClick to view 3D structureAlpha-2C adrenergic receptorP18825HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.5
Statistical Significance
0.0455
Supporting Reference Compounds
386
E-value
354.136
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)
Prediction Confidence Score
0.281
Applicability Domain
0.5
Statistical Significance
0.0197
Supporting Reference Compounds
174
E-value
153.052
Click to view 3D structureEnvelope glycoprotein gp160Q6QLK5Human immunodeficiency virus 1Predicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.5
Statistical Significance
0.001
Supporting Reference Compounds
40
E-value
8.17417
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.5
Statistical Significance
0.1264
Supporting Reference Compounds
861
E-value
984.014
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.378
Statistical Significance
0.0412
Supporting Reference Compounds
201
E-value
320.583
Adenosine receptor A2a structureClick to view 3D structureAdenosine receptor A2aP29274HumansPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.5
Statistical Significance
0.0518
Supporting Reference Compounds
303
E-value
403.337
Substance-K receptor structureClick to view 3D structureSubstance-K receptorP21452HumansPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.5
Statistical Significance
0.056
Supporting Reference Compounds
118
E-value
435.878
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.345
Statistical Significance
0.0847
Supporting Reference Compounds
425
E-value
659.694
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
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 IDNot Available
ChEBI IDNot Available
PubChem Compound ID15292
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available