Dibenzo-p-dioxin (CED0007431)

Record Information
Version1.0
Creation Date2016-05-19 02:45:54 UTC
Update Date2026-08-18 21:52:21 UTC
SynCED IDCED0007431
Secondary Accession Numbers
  • CHEM008429
Identification
Common NameDibenzo-p-dioxin
ClassSmall Molecule
Description
Dibenzo-p-dioxin is an organic compound with the formula C8H6ClN3S and an average molecular weight of 211.67 g/mol. Dibenzo-p-dioxin belongs to the triazoles, a subclass of azoles within the organic compounds. This substance is found in or released from 11 recorded sources. Within the category of electrical and electronic equipment, these sources include electrodes, discharge lamps, electric switches, emergency protective devices, conductors or conductive bodies characterised by the conductive materials, and three additional sources. It is also associated with household cleaning and consumer products, specifically tobacco smoke filters and perfumes within detergents and soaps. Additionally, the compound is linked to food, food processing and cookware through its use in food preservation.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
YucasinMeSH
5-(4-Chlorophenyl)-4H-1,2,4-triazole-3-thiolMeSH
Chemical FormulaC8H6ClN3S
Average Molecular Mass211.670 g/mol
Monoisotopic Mass210.997 g/mol
CAS Registry Number262-12-4
IUPAC Name3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thiol
Traditional Name5-(4-chlorophenyl)-2H-1,2,4-triazole-3-thiol
SMILESSC1=NC(=NN1)C1=CC=C(Cl)C=C1
InChI IdentifierInChI=1S/C8H6ClN3S/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
InChI KeyNHEHIODVWGKDFV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassTriazoles
Direct ParentPhenyl-1,2,4-triazoles
Alternative Parents
Substituents
  • Phenyl-1,2,4-triazole
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Triazoline
  • Heteroaromatic compound
  • Azacycle
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organosulfur compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.045 g/LALOGPS
logP2.46ALOGPS
logP3.32ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)7.28ChemAxon
pKa (Strongest Basic)0.59ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area41.57 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity66.62 m³·mol⁻¹ChemAxon
Polarizability20.83 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0090000000-e8d6192a5cca090a9115Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0090000000-33fc9b8709b5b6f62945Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-1900000000-24fc302509d7898c36c8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0090000000-ac44e3c2fc801d17f7b3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0910000000-2bfcf07f099fcf30fc19Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-1900000000-b3899dab9df6f2d7e4bdNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
426.0 Log mg/kg [240:760]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
CorrosionAssociated With?Not AvailableNot AvailablePMC9182725
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000013Soil?Soil serves as a critical medium for plant growth and sustains various ecological functions; however, it can become a reservoir for synthetic chemical contamination.Agriculture & land managementPMC8009521
CEDs000051Surface water?Surface water can serve as a significant vector for the introduction of synthetic chemical contaminants into aquatic ecosystems.Aquatic systems & sedimentsPMC13139497
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentPubChem
CEDs000514Discharge Lamps?Discharge lamps, including fluorescent and high-intensity discharge (HID) lamps, are commonly used for lighting applications due to their energy efficiency and brightness.Electrical & Electronic EquipmentPubChem
CEDs000517Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.Electrical & Electronic EquipmentPubChem
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
CEDs000520Emergency Protective Devices?Emergency protective devices, such as circuit breakers and surge protectors, are essential components in electrical systems designed to prevent damage from overcurrent and surges.Electrical & Electronic EquipmentPubChem
CEDs000521Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.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
CEDs000540X Ray Tubes?X-ray tubes are devices used to produce X-rays for various applications, including medical imaging and industrial inspections.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
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
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.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
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000630Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.Recreation & sports surfacesPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000653Sewing?Sewing processes often involve the use of various synthetic chemicals, which can become sources of contamination in the environment.Textiles, leather & furnishingsPubChem
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsPubChem
CEDs000666Flame Traps?Flame traps are devices designed to prevent the propagation of flames and explosions by allowing gases to escape while blocking flames.Fire suppression systems & agentsPubChem
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementPubChem
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
CEDs000686Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.Building & ConstructionPubChem
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionPubChem
CEDs000690Lime?Lime, primarily comprised of calcium oxide (CaO) or calcium hydroxide (Ca(OH)₂), is widely used in various applications, including as a key ingredient in mortars, plasters, and cement.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
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsPubChem
CEDs000738Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.Industrial manufacturing & chemical processingPubChem
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
CEDs000742Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.Textiles, leather & furnishingsPubChem
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs02255WaterAquatic systems & sedimentsPMC13139497 , PMC3549342
CEDs02265River WaterAquatic systems & sedimentsPMC6888537 , PMC6888537
CEDs02301Ganga RiverAquatic systems & sedimentsPMC13139497
CEDs02659Atmospheric PrecipitationAir, dust & atmospheric transportPMC6888537
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
DNA dC->dU-editing enzyme APOBEC-3G structureClick to view 3D structureDNA dC->dU-editing enzyme APOBEC-3GQ9HC16HumansPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.606
Statistical Significance
3.90e-04
Supporting Reference Compounds
76
E-value
3.03612
Leucine aminopeptidase structureClick to view 3D structureLeucine aminopeptidaseQ8IL11Plasmodium falciparum 3D7Predicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.389
Statistical Significance
7.30e-04
Supporting Reference Compounds
30
E-value
5.68299
Click to view 3D structureMultidrug and toxin extrusion protein 1Q8K0H1Mus musculusPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.279 Low confidence
Statistical Significance
7.00e-04
Supporting Reference Compounds
1
E-value
5.44945
Mitogen-activated protein kinase kinase kinase kinase 4 structureClick to view 3D structureMitogen-activated protein kinase kinase kinase kinase 4O95819HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.294 Low confidence
Statistical Significance
0.1563
Supporting Reference Compounds
714
E-value
1217.17
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.294 Low confidence
Statistical Significance
0.2276
Supporting Reference Compounds
1157
E-value
1771.61
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.294 Low confidence
Statistical Significance
0.186
Supporting Reference Compounds
906
E-value
1448.23
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.294 Low confidence
Statistical Significance
0.2626
Supporting Reference Compounds
1660
E-value
2044.71
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.294 Low confidence
Statistical Significance
0.2456
Supporting Reference Compounds
1130
E-value
1912.37
cAMP-dependent protein kinase catalytic subunit alpha structureClick to view 3D structurecAMP-dependent protein kinase catalytic subunit alphaP17612HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.294 Low confidence
Statistical Significance
0.1766
Supporting Reference Compounds
735
E-value
1374.9
Serine/threonine-protein kinase N2 structureClick to view 3D structureSerine/threonine-protein kinase N2Q16513HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.294 Low confidence
Statistical Significance
0.1508
Supporting Reference Compounds
567
E-value
1174.36
Glycogen synthase kinase-3 alpha structureClick to view 3D structureGlycogen synthase kinase-3 alphaP49840HumansPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.294 Low confidence
Statistical Significance
0.1959
Supporting Reference Compounds
754
E-value
1524.91
Dual specificity protein kinase CLK2 structureClick to view 3D structureDual specificity protein kinase CLK2P49760HumansPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.294 Low confidence
Statistical Significance
0.1902
Supporting Reference Compounds
727
E-value
1481.0
Click to view 3D structureMisshapen-like kinase 1Q8N4C8HumansPredicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.283 Low confidence
Statistical Significance
0.1503
Supporting Reference Compounds
524
E-value
1170.07
Mitogen-activated protein kinase 8 structureClick to view 3D structureMitogen-activated protein kinase 8P45983HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.294 Low confidence
Statistical Significance
0.22
Supporting Reference Compounds
782
E-value
1712.45
Mitogen-activated protein kinase 9 structureClick to view 3D structureMitogen-activated protein kinase 9P45984HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.294 Low confidence
Statistical Significance
0.2156
Supporting Reference Compounds
758
E-value
1678.82
Serine/threonine-protein kinase PAK 4 structureClick to view 3D structureSerine/threonine-protein kinase PAK 4O96013HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.294 Low confidence
Statistical Significance
0.2004
Supporting Reference Compounds
728
E-value
1559.94
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.294 Low confidence
Statistical Significance
0.2377
Supporting Reference Compounds
967
E-value
1850.4
Click to view 3D structureMitogen-activated protein kinase kinase kinase kinase 2Q12851HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.294 Low confidence
Statistical Significance
0.1924
Supporting Reference Compounds
657
E-value
1497.74
Receptor-type tyrosine-protein kinase FLT3 structureClick to view 3D structureReceptor-type tyrosine-protein kinase FLT3P36888HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.294 Low confidence
Statistical Significance
0.2774
Supporting Reference Compounds
1274
E-value
2159.46
Casein kinase I isoform alpha structureClick to view 3D structureCasein kinase I isoform alphaP48729HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.294 Low confidence
Statistical Significance
0.1935
Supporting Reference Compounds
674
E-value
1506.62
Click to view 3D structureMitogen-activated protein kinase kinase kinase kinase 5Q9Y4K4HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.294 Low confidence
Statistical Significance
0.1697
Supporting Reference Compounds
557
E-value
1321.26
Fibroblast growth factor receptor 1 structureClick to view 3D structureFibroblast growth factor receptor 1P11362HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.294 Low confidence
Statistical Significance
0.2424
Supporting Reference Compounds
1010
E-value
1887.14
High affinity nerve growth factor receptor structureClick to view 3D structureHigh affinity nerve growth factor receptorP04629HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.294 Low confidence
Statistical Significance
0.2371
Supporting Reference Compounds
869
E-value
1846.19
Ribosomal protein S6 kinase alpha-3 structureClick to view 3D structureRibosomal protein S6 kinase alpha-3P51812HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.294 Low confidence
Statistical Significance
0.2017
Supporting Reference Compounds
733
E-value
1569.99
Macrophage colony-stimulating factor 1 receptor structureClick to view 3D structureMacrophage colony-stimulating factor 1 receptorP07333HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.294 Low confidence
Statistical Significance
0.2253
Supporting Reference Compounds
833
E-value
1754.18
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 ID213289
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available