4-Bromo-2,6-di-tert-butylphenol (CED0063245)

Record Information
Version1.0
Creation Date2026-04-03 12:32:24 UTC
Update Date2026-08-19 07:02:56 UTC
SynCED IDCED0063245
Secondary Accession Numbers
  • CHEM064362
Identification
Common Name4-Bromo-2,6-di-tert-butylphenol
ClassSmall Molecule
Description
4-Bromo-2,6-di-tert-butylphenol (C14H21Br1O1) is a compound with an average molecular weight of 285.23 g/mol. 4-Bromo-2,6-di-tert-butylphenol belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has been identified as being found in or released from one recorded source: antennas within electrical and electronic equipment.
Contaminant Type
  • Tertiary butyl phenols
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC14H21Br1O1
Average Molecular Mass285.225 g/mol
Monoisotopic Mass284.078 g/mol
CAS Registry Number1139-52-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(C)(C)C1=CC(Br)=CC(=C1O)C(C)(C)C
InChI IdentifierInChI=1S/C14H21BrO/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3
InChI KeySSQQUEKFNSJLKX-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
1122.0 Log mg/kg [630:2000]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
CEDs000491Industrial manufacturing & chemical processingNot Available
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
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
CEDs000604Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.Agriculture & land managementPubChem
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsPubChem
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
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
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP12527Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.412
Applicability Domain
0.438
Statistical Significance
0.0012
Supporting Reference Compounds
78
E-value
9.26406
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2Q05769Mus musculusPredicted (SEA)
Prediction Confidence Score
0.399
Applicability Domain
0.438
Statistical Significance
6.60e-04
Supporting Reference Compounds
43
E-value
5.13805
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)
Prediction Confidence Score
0.394
Applicability Domain
0.438
Statistical Significance
0.0015
Supporting Reference Compounds
136
E-value
11.7552
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.335
Applicability Domain
0.412
Statistical Significance
0.007
Supporting Reference Compounds
201
E-value
54.4166
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.29
Applicability Domain
0.609
Statistical Significance
0.0589
Supporting Reference Compounds
472
E-value
458.765
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 structureClick to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 1P04191Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.478
Statistical Significance
1.30e-04
Supporting Reference Compounds
15
E-value
1.01204
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.389
Statistical Significance
0.0126
Supporting Reference Compounds
106
E-value
98.3236
Unconventional myosin-Va structureClick to view 3D structureUnconventional myosin-VaQ02440Gallus gallusPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.278 Low confidence
Statistical Significance
4.00e-05
Supporting Reference Compounds
1
E-value
0.311397
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
0.278
Applicability Domain
0.278 Low confidence
Statistical Significance
4.00e-05
Supporting Reference Compounds
1
E-value
0.311397
Short transient receptor potential channel 4 structureClick to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.478
Statistical Significance
0.0474
Supporting Reference Compounds
128
E-value
369.083
Click to view 3D structurePolyunsaturated fatty acid lipoxygenase ALOX15P16050HumansPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.407
Statistical Significance
0.0074
Supporting Reference Compounds
46
E-value
57.9977
Isocitrate lyase structureClick to view 3D structureIsocitrate lyaseQ9P8Q7Candida albicansPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.25 Low confidence
Statistical Significance
4.50e-04
Supporting Reference Compounds
1
E-value
3.50322
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 2P11507Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.25 Low confidence
Statistical Significance
5.70e-04
Supporting Reference Compounds
1
E-value
4.43741
Tyrosinase structureClick to view 3D structureTyrosinaseP14679HumansPredicted (SEA)
Prediction Confidence Score
0.248
Applicability Domain
0.609
Statistical Significance
0.0057
Supporting Reference Compounds
29
E-value
44.6076
Polyunsaturated fatty acid lipoxygenase ALOX12 structureClick to view 3D structurePolyunsaturated fatty acid lipoxygenase ALOX12P18054HumansPredicted (SEA)
Prediction Confidence Score
0.247
Applicability Domain
0.407
Statistical Significance
0.0057
Supporting Reference Compounds
31
E-value
44.2962
Nuclear receptor subfamily 1 group I member 2 structureClick to view 3D structureNuclear receptor subfamily 1 group I member 2O75469HumansPredicted (SEA)
Prediction Confidence Score
0.242
Applicability Domain
0.393
Statistical Significance
0.0389
Supporting Reference Compounds
146
E-value
302.522
Receptor tyrosine-protein kinase erbB-2 structureClick to view 3D structureReceptor tyrosine-protein kinase erbB-2P04626HumansPredicted (SEA)
Prediction Confidence Score
0.241
Applicability Domain
0.417
Statistical Significance
0.3722
Supporting Reference Compounds
674
E-value
2897.39
CDGSH iron-sulfur domain-containing protein 1 structureClick to view 3D structureCDGSH iron-sulfur domain-containing protein 1Q9NZ45HumansPredicted (SEA)
Prediction Confidence Score
0.24
Applicability Domain
0.417
Statistical Significance
0.0033
Supporting Reference Compounds
22
E-value
25.9238
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.326
Statistical Significance
0.5754
Supporting Reference Compounds
1301
E-value
4479.37
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q93084HumansPredicted (SEA)
Prediction Confidence Score
0.232
Applicability Domain
0.478
Statistical Significance
2.60e-04
Supporting Reference Compounds
3
E-value
2.02408
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.295 Low confidence
Statistical Significance
0.4052
Supporting Reference Compounds
487
E-value
3154.68
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)
Prediction Confidence Score
0.22
Applicability Domain
0.286 Low confidence
Statistical Significance
0.2594
Supporting Reference Compounds
226
E-value
2019.41
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)
Prediction Confidence Score
0.22
Applicability Domain
0.286 Low confidence
Statistical Significance
0.2599
Supporting Reference Compounds
227
E-value
2022.99
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)
Prediction Confidence Score
0.219
Applicability Domain
0.424
Statistical Significance
0.7016
Supporting Reference Compounds
1158
E-value
5461.59
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.218
Applicability Domain
0.35
Statistical Significance
0.3399
Supporting Reference Compounds
315
E-value
2646.33
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available