Hexabromobenzene (CED0016181)

Record Information
Version1.0
Creation Date2016-05-19 02:38:50 UTC
Update Date2026-08-23 03:18:45 UTC
SynCED IDCED0016181
Secondary Accession Numbers
  • CHEM008126
Identification
Common NameHexabromobenzene
ClassSmall Molecule
Description
Hexabromobenzene (C6Br6) is a chemical compound categorized within the benzenoids superclass. Hexabromobenzene belongs to the halobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 551.49 g/mol, Hexabromobenzene is a heavy molecule. This compound is associated with twelve recorded sources of release or presence. Within the category of electrical and electronic equipment, it is found in antennas, auxiliary devices, communication cables or conductors, electric switches, and conductors or conductive bodies characterised by the conductive materials, among six other sources. Additionally, it is found in household cleaning and consumer products, specifically cigar cigarettes. In the context of plastics, Hexabromobenzene is present in polystyrene, poly(methyl methacrylate), and high-density polyethylene. Furthermore, the compound is used in polyamide.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
HexabromobenzeneMeSH
Chemical FormulaC6Br6
Average Molecular Mass551.490 g/mol
Monoisotopic Mass545.510 g/mol
CAS Registry Number87-82-1
IUPAC Namehexabromobenzene
Traditional Namehexabromobenzene
SMILESBrC1=C(Br)C(Br)=C(Br)C(Br)=C1Br
InChI IdentifierInChI=1S/C6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9
InChI KeyCAYGQBVSOZLICD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentBromobenzenes
Alternative Parents
Substituents
  • Bromobenzene
  • Aryl halide
  • Aryl bromide
  • Hydrocarbon derivative
  • Organobromide
  • 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
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 Solubility0.00028 g/LALOGPS
logP5.78ALOGPS
logP6.59ChemAxon
logS-6.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity71.79 m³·mol⁻¹ChemAxon
Polarizability28.52 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0000090000-1e5d85ec37871b3dcfd1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0000090000-1e5d85ec37871b3dcfd1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0000090000-1e5d85ec37871b3dcfd1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0000090000-3e927aaaad1ed9a00607Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0000090000-3e927aaaad1ed9a00607Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0000090000-3e927aaaad1ed9a00607Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
518.0 Log mg/kg [290:920]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
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 managementPMC4013270 , PMC9415570
CEDs000469Sewage sludge?Sewage sludge is a byproduct generated during the treatment of wastewater in municipal and industrial processes.Wastewater, sanitation & biosolidsPMC4013270
CEDs000476Biosolids?Biosolids are nutrient-rich organic materials derived from the treatment of sewage sludge during wastewater management processes.Wastewater, sanitation & biosolidsPMC4013270
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentPubChem
CEDs000507Auxiliary Devices?Auxiliary devices, such as capacitors, transformers, and circuit breakers, are integral components in various electronic systems.Electrical & Electronic EquipmentPubChem
CEDs000510Communication Cables Or Conductors?Communication cables or conductors are essential components in the transmission of data and signals in various applications, including telecommunications and networking.Electrical & Electronic EquipmentPubChem
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
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
CEDs000529Power Cables?Power cables are used to transmit electrical energy and are typically composed of conductive materials, insulation, and protective coatings.Electrical & Electronic EquipmentPubChem
CEDs000531Relays?Relays are electromechanical switches used to control circuits and manage electrical loads.Electrical & Electronic EquipmentPubChem
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsPubChem
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
CEDs000635Buttons?Buttons, often made from synthetic materials such as polyester, nylon, or polycarbonate, can be a source of synthetic chemical contamination during their production, use, and disposal.Textiles, leather & furnishingsPubChem
CEDs000638Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.Textiles, leather & furnishingsPubChem
CEDs000640Embroidering And Tufting?Embroidering and tufting processes often involve the use of synthetic chemicals such as dyes, adhesives, and finishing agents.Textiles, leather & furnishingsPubChem
CEDs000647Multicolour Dyeing?Multicolour dyeing involves the application of multiple synthetic dyes to textiles and other materials to achieve vibrant, diverse color patterns.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
CEDs000655Slide Fasteners?Slide fasteners, commonly known as zippers, are mechanical devices used to join two edges of fabric or other materials.Textiles, leather & furnishingsPubChem
CEDs000658Touch Fasteners?Touch fasteners, commonly known as hook-and-loop fasteners, are composed of synthetic materials such as nylon or polyester.Textiles, leather & furnishingsPubChem
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
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
CEDs000664Fire Fighting Gels?Fire fighting gels are synthetic chemical formulations designed to enhance fire suppression effectiveness by creating a protective barrier against heat and flames.Fire suppression systems & agentsPubChem
CEDs000665Fire Extinguishers?Fire extinguishers contain various synthetic chemicals designed to suppress flames and prevent the spread of fire.Fire suppression systems & agentsPubChem
CEDs000670Solid Fire Fighting Substances?Solid fire fighting substances, such as certain types of dry chemical powders, are used in fire suppression applications to extinguish flames and prevent fire spread.Fire suppression systems & agentsPubChem
CEDs000671Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.Aviation & AerospacePubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000693Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.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
CEDs000717Fountain Pens?Fountain pens utilize a liquid ink that often contains synthetic chemicals, including dyes, pigments, and solvents, which can contribute to environmental contamination.Paper, pulp & fiber productsPubChem
CEDs000720Ink Reservoir Pens2?Ink reservoir pens are writing instruments that utilize a reservoir to store ink, which is often composed of synthetic dyes, solvents, and additives.Paper, pulp & fiber productsPubChem
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
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
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
CEDs01181Food ItemsFood, food processing & cookwarePMC10269323
CEDs01594Baby FoodFood, food processing & cookwarePMC10269323
CEDs02261Sea WaterAquatic systems & sedimentsPMC9502077
CEDs02264SedimentAquatic systems & sedimentsPMC6342267 , PMC9502077
CEDs02291Sediment SamplesAquatic systems & sedimentsPMC6342267
CEDs02589AirAir, dust & atmospheric transportPMC6314031 , PMC9502077
CEDs02590DustAir, dust & atmospheric transportPMC9864280
CEDs02627Atmospheric EnvironmentAir, dust & atmospheric transportPMC9517406
CEDs02935Household DustHousehold itemsPMC10807361
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Casein kinase II subunit alpha structureClick to view 3D structureCasein kinase II subunit alphaP68400HumansPredicted (SEA)
Prediction Confidence Score
0.209
Applicability Domain
0.263 Low confidence
Statistical Significance
0.6865
Supporting Reference Compounds
593
E-value
5344.12
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.263 Low confidence
Statistical Significance
0.8996
Supporting Reference Compounds
906
E-value
7003.32
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.144
Applicability Domain
0.167 Low confidence
Statistical Significance
0.9836
Supporting Reference Compounds
472
E-value
7657.48
Casein kinase II subunit alpha' structureClick to view 3D structureCasein kinase II subunit alpha'P19784HumansPredicted (SEA)
Prediction Confidence Score
0.144
Applicability Domain
0.25 Low confidence
Statistical Significance
0.958
Supporting Reference Compounds
146
E-value
7457.64
Unconventional myosin-Va structureClick to view 3D structureUnconventional myosin-VaQ02440Gallus gallusPredicted (SEA)
Prediction Confidence Score
0.143
Applicability Domain
0.143 Low confidence
Statistical Significance
0.0036
Supporting Reference Compounds
1
E-value
28.2593
Myosin light chain kinase 2, skeletal/cardiac muscle structureClick to view 3D structureMyosin light chain kinase 2, skeletal/cardiac muscleP07313Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.143
Applicability Domain
0.143 Low confidence
Statistical Significance
0.0036
Supporting Reference Compounds
1
E-value
28.2593
Isocitrate lyase structureClick to view 3D structureIsocitrate lyaseQ9P8Q7Candida albicansPredicted (SEA)
Prediction Confidence Score
0.13
Applicability Domain
0.13 Low confidence
Statistical Significance
0.037
Supporting Reference Compounds
1
E-value
287.809
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.13
Applicability Domain
0.143 Low confidence
Statistical Significance
0.9944
Supporting Reference Compounds
407
E-value
7741.09
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.128
Applicability Domain
0.143 Low confidence
Statistical Significance
0.9953
Supporting Reference Compounds
372
E-value
7748.18
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2Q3I4V7Cryptococcus neoformansPredicted (SEA)
Prediction Confidence Score
0.121
Applicability Domain
0.15 Low confidence
Statistical Significance
0.9186
Supporting Reference Compounds
60
E-value
7151.54
Cyclin-dependent kinase 8 structureClick to view 3D structureCyclin-dependent kinase 8P49336HumansPredicted (SEA)
Prediction Confidence Score
0.119
Applicability Domain
0.154 Low confidence
Statistical Significance
0.9974
Supporting Reference Compounds
367
E-value
7764.92
Leucine-rich repeat serine/threonine-protein kinase 2 structureClick to view 3D structureLeucine-rich repeat serine/threonine-protein kinase 2Q5S007HumansPredicted (SEA)
Prediction Confidence Score
0.119
Applicability Domain
0.154 Low confidence
Statistical Significance
0.996
Supporting Reference Compounds
336
E-value
7753.63
Carbonic anhydrase structureClick to view 3D structureCarbonic anhydraseQ5AJ71Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.117
Applicability Domain
0.15 Low confidence
Statistical Significance
0.9306
Supporting Reference Compounds
68
E-value
7244.57
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.117
Applicability Domain
0.15 Low confidence
Statistical Significance
0.9996
Supporting Reference Compounds
955
E-value
7781.73
Serine/threonine-protein kinase Chk1 structureClick to view 3D structureSerine/threonine-protein kinase Chk1O14757HumansPredicted (SEA)
Prediction Confidence Score
0.116
Applicability Domain
0.154 Low confidence
Statistical Significance
0.9987
Supporting Reference Compounds
807
E-value
7775.11
Serine/threonine-protein kinase Nek2 structureClick to view 3D structureSerine/threonine-protein kinase Nek2P51955HumansPredicted (SEA)
Prediction Confidence Score
0.112
Applicability Domain
0.154 Low confidence
Statistical Significance
0.9987
Supporting Reference Compounds
660
E-value
7774.96
Tyrosine-protein kinase receptor TYRO3 structureClick to view 3D structureTyrosine-protein kinase receptor TYRO3Q06418HumansPredicted (SEA)
Prediction Confidence Score
0.11
Applicability Domain
0.154 Low confidence
Statistical Significance
0.9988
Supporting Reference Compounds
543
E-value
7775.5
Dual specificity protein kinase CLK4 structureClick to view 3D structureDual specificity protein kinase CLK4Q9HAZ1HumansPredicted (SEA)
Prediction Confidence Score
0.108
Applicability Domain
0.12 Low confidence
Statistical Significance
0.999
Supporting Reference Compounds
742
E-value
7777.45
Cyclin-dependent kinase 5 structureClick to view 3D structureCyclin-dependent kinase 5Q00535HumansPredicted (SEA)
Prediction Confidence Score
0.108
Applicability Domain
0.12 Low confidence
Statistical Significance
0.9993
Supporting Reference Compounds
779
E-value
7779.55
Click to view 3D structureSerine/threonine-protein kinase TAO1Q7L7X3HumansPredicted (SEA)
Prediction Confidence Score
0.108
Applicability Domain
0.154 Low confidence
Statistical Significance
0.999
Supporting Reference Compounds
620
E-value
7777.14
Click to view 3D structureHydroxyacid oxidase 1I3LVF1Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.107
Applicability Domain
0.107 Low confidence
Statistical Significance
0.1239
Supporting Reference Compounds
1
E-value
964.552
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.107
Applicability Domain
0.125 Low confidence
Statistical Significance
0.9993
Supporting Reference Compounds
332
E-value
7779.63
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)
Prediction Confidence Score
0.107
Applicability Domain
0.154 Low confidence
Statistical Significance
0.9993
Supporting Reference Compounds
967
E-value
7779.78
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)
Prediction Confidence Score
0.107
Applicability Domain
0.133 Low confidence
Statistical Significance
0.9984
Supporting Reference Compounds
226
E-value
7772.78
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)
Prediction Confidence Score
0.107
Applicability Domain
0.133 Low confidence
Statistical Significance
0.9984
Supporting Reference Compounds
227
E-value
7772.78
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 ID6905
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available