4-Chloro-3,5-dimethylphenol (CED0009399)

Record Information
Version1.0
Creation Date2016-05-22 04:15:19 UTC
Update Date2026-05-14 19:07:07 UTC
Accession NumberCHEM017338
Identification
Common Name4-Chloro-3,5-dimethylphenol
ClassSmall Molecule
Description
4-Chloro-3,5-dimethylphenol is an organic compound with the formula C8H9ClO and an average molecular weight of 156.61 g/mol. 4-Chloro-3,5-dimethylphenol belongs to the cresols, a subclass of phenols within the organic compounds. In industrial applications, the compound is utilized as a biocide, fragrance, and preservative. The compound is identified in 20 recorded sources across various sectors. Within healthcare, pharmaceuticals, and veterinary products, it is used in antiseptics and disinfectants. Its application in agriculture and land management includes use in pesticides, while in food, food processing, and cookware, it is found in food contact materials, food preservation, and the processing of meats. It is also recorded in drinking water and water supply systems. Household cleaning and consumer products containing the compound include bleaching agents, soap detergents, perfumes within detergents and soaps, pipe accessories, and non-electric simulated smoking devices. Additionally, it is found in electrical and electronic equipment, specifically in electrodes, gas-filled discharge tubes with solid cathode, auxiliary devices, conductors or conductive bodies characterized by the conductive materials, and electrically stimulated smoking devices. Recorded exposure routes for 4-Chloro-3,5-dimethylphenol include oral, inhalation, respiratory, cutaneous, topical, touch, ophthalmic, auricular, and vaginal routes.
Contaminant Type
  • Pesticide
Chemical Structure
Synonyms
ValueSource
2-Chloro-5-hydroxy-1,3-dimethylbenzeneChEBI
2-Chloro-5-hydroxy-m-xyleneChEBI
2-Chloro-m-xylenolChEBI
3,5-Dimethyl-4-chlorophenolChEBI
4-Chloro-1-hydroxy-3,5-dimethylbenzeneChEBI
4-Chloro-m-xylenolChEBI
BenzytolChEBI
Chloro-xylenolChEBI
ChloroxylenolumChEBI
CloroxilenolChEBI
DettolChEBI
p-Chloro-3,5-xylenolChEBI
p-Chloro-m-xylenolChEBI
ParachlorometaxylenolChEBI
ParametaxylenolChEBI
PCMXChEBI
ChloroxylenolKEGG, ChEBI
4-Chloro-3,5-dimethylphenol sulfonateMeSH
Ice-O-dermMeSH
Micro-guardMeSH
Sween prepMeSH
Chloroxylenol, potassium saltMeSH
Chloroxylenol, sodium saltMeSH
Chemical FormulaC8H9ClO
Average Molecular Mass156.610 g/mol
Monoisotopic Mass156.034 g/mol
CAS Registry Number88-04-0
IUPAC Name4-chloro-3,5-dimethylphenol
Traditional Namedettol
SMILESCC1=CC(O)=CC(C)=C1Cl
InChI IdentifierInChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3
InChI KeyOSDLLIBGSJNGJE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassCresols
Direct ParentMeta cresols
Alternative Parents
Substituents
  • M-xylene
  • Xylene
  • 4-chlorophenol
  • M-cresol
  • 4-halophenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Organohalogen compound
  • Organochloride
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.86 g/LALOGPS
logP3.14ALOGPS
logP3.3ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)9.21ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.93 m³·mol⁻¹ChemAxon
Polarizability16.04 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0a4i-1900000000-64068d96dc57635a90d4Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0900000000-e4a53a089b1dc554eed2Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0900000000-122bc420a70c9870b6b4Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0900000000-8557bd365b1ac19fc85fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0900000000-3527358e3258b65dea7eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0900000000-3d82cadb944b9e9c8602Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0900000000-dcca5435efc4678f2664Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-2900000000-13ae71e1510a8f273342Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0900000000-9ec0b70d9d68e63aa360Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0900000000-698ca119d2ce9166c75bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-4900000000-1956c715ee2459b9ccf7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0900000000-90dc18d36796fd194638Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-2900000000-a8e7d0f1ee741f548041Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9600000000-2bdeca2901b2a8bcaa15Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0900000000-7063d01322068af1f352Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0900000000-7063d01322068af1f352Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-066r-9300000000-68822d355f560796be2cNot AvailableView Spectrum
MSMS Spectrumsplash10-05fu-9500000000-8bba3165beb98d883986Not AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, H2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, H2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
1141.0Log mg/kg[640:2000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
7PesticidesAgriculture & land managementNot Available
10InsecticidesAgriculture & land managementNot Available
115Drinking waterDrinking water & water supplyNot Available
233BrushesPersonal care & cosmeticsNot Available
312Antiseptics and disinfectantsHealthcare, pharmaceuticals & veterinary productsNot Available
490Personal care & cosmeticsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
545Food PreservationFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
564Soap DispensersHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
589Life BuoysMarine, shipping & aquacultureNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
596AcaricidesAgriculture & land managementNot Available
597ChemosterilantsAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
632ApparelTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
651Purses Money Bags WalletsTextiles, leather & furnishingsNot Available
658Touch FastenersTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
1 pathway
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)27.87
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)77.6935
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)345.495
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)627.387
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)1728.95
Click to view 3D structureVacuolar aminopeptidase 1P14904Saccharomyces cerevisiae S288cPredicted (SEA)2.17978
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)3223.35
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)242.578
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)1928.79
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)1936.34
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)769.929
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)333.428
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)344.094
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)572.97
Tyrosinase structureClick to view 3D structureTyrosinaseP14679HumansPredicted (SEA)38.8468
Click to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)321.206
Mitogen-activated protein kinase 1 structureClick to view 3D structureMitogen-activated protein kinase 1P28482HumansPredicted (SEA)2547.85
Aurora kinase B structureClick to view 3D structureAurora kinase BQ96GD4HumansPredicted (SEA)3035.03
Click to view 3D structureCarbonic anhydraseQ2PCB5Dicentrarchus labraxPredicted (SEA)10.2761
17-beta-hydroxysteroid dehydrogenase type 1 structureClick to view 3D structure17-beta-hydroxysteroid dehydrogenase type 1P14061HumansPredicted (SEA)67.8845
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)3377.1
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)736.454
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)1203.39
Transthyretin structureClick to view 3D structureTransthyretinP02766HumansPredicted (SEA)132.266
Click to view 3D structureTyrosinaseO42713Agaricus bisporusPredicted (SEA)53.716
Concentrations
Not Available
External Links
DrugBank IDDB11121
HMDB IDHMDB0246387
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkChloroxylenol
Chemspider ID21106017
ChEBI ID34393
PubChem Compound ID2723
Kegg Compound IDC14715
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12927380
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=15167195
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=1608902
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=17498419
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=19818989
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=21860168
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=22865169
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=27316554
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=27857768
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=28531838
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=3855184
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=6283866
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=7779444
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=8066978
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=8265774
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=8272409
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=8906435
18. https://www.ncbi.nlm.nih.gov/pubmed/?term=9124667