Tribromsalan (CED0027173)

Record Information
Version1.0
Creation Date2016-06-03 11:04:49 UTC
Update Date2026-08-19 03:14:45 UTC
SynCED IDCED0027173
Secondary Accession Numbers
  • CHEM043589
Identification
Common NameTribromsalan
ClassSmall Molecule
Description
Tribromsalan is an organic compound with the chemical formula C13H9Br2NO3 and an average molecular weight of 387.03 g/mol. Tribromsalan belongs to the anilides, a subclass of benzene and substituted derivatives within the organic compounds. In industrial applications, this compound serves as a buffer (PMC13207936 ). It has been identified in five recorded sources, including electrical and electronic equipment such as electrically stimulated smoking devices. Additionally, tribromsalan is found in various household cleaning and consumer products, specifically within soap dispensers, soap detergents, bleaching agents, and non electric simulated smoking devices.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC13H9Br2NO3
Average Molecular Mass387.027 g/mol
Monoisotopic Mass384.895 g/mol
CAS Registry Number87-10-5
IUPAC Name3-bromo-N-(4-bromophenyl)-2,5-dihydroxybenzamide
Traditional Name3-bromo-N-(4-bromophenyl)-2,5-dihydroxybenzamide
SMILESOC1=CC(C(=O)NC2=CC=C(Br)C=C2)=C(O)C(Br)=C1
InChI IdentifierInChI=1S/C13H9Br2NO3/c14-7-1-3-8(4-2-7)16-13(19)10-5-9(17)6-11(15)12(10)18/h1-6,17-18H,(H,16,19)
InChI KeyJEVVCQCQQQAUTQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentBenzanilides
Alternative Parents
Substituents
  • Benzanilide
  • Halobenzoic acid or derivatives
  • 3-halobenzoic acid or derivatives
  • Salicylic acid or derivatives
  • Salicylamide
  • 1,4-dihydroxy-2-halobenzenoid
  • Benzamide
  • Benzoic acid or derivatives
  • 2-halophenol
  • Hydroquinone
  • 3-bromophenol
  • Benzoyl
  • 2-bromophenol
  • 3-halophenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Halobenzene
  • Bromobenzene
  • Phenol
  • Aryl bromide
  • Aryl halide
  • Vinylogous acid
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organobromide
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • 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 Solubility0.02 g/LALOGPS
logP4.44ALOGPS
logP4ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)7.05ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.56 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity80.8 m³·mol⁻¹ChemAxon
Polarizability30.66 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0129000000-a95a09698b22f0e7e0a2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03dr-0393000000-08056ed00d81fef34849Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01p9-0920000000-62bf64c6197eb47a9499Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0109000000-9479edac2f75b18391e1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0809000000-e428fd25ed4807a4b8f0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-024d038e99446ffe009dNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
740.0 Log mg/kg [420:1300]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
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsPubChem
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.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
CEDs000559Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.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
CEDs000564Soap Dispensers?Soap dispensers, commonly used for dispensing liquid soaps and sanitizers, can become a source of synthetic chemical contamination due to the materials used in their construction and the products they dispense.Household cleaning & consumer productsPubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000597Chemosterilants?Chemosterilants are synthetic chemicals designed to induce sterility in target pest populations, thereby controlling their reproduction and mitigating damage to crops.Agriculture & land managementPubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
CEDs000602Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.Agriculture & land managementPubChem
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementPubChem
CEDs000604Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.Agriculture & land managementPubChem
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.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
CEDs000607Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.Agriculture & land managementPubChem
CEDs000608Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.Agriculture & land managementPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.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
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.Personal care & cosmeticsPubChem
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000650Purses Luggage Hand Bags?Purses, luggage, and handbags are often manufactured using synthetic materials such as polyvinyl chloride (PVC), polyurethane, and various types of nylon.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
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
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
CEDs000730Contact Lens Cases?Contact lens cases are small containers designed to store contact lenses in a sterile environment, typically made from various synthetic materials including plastics such as polypropylene or polycarbonate.Healthcare, pharmaceuticals & veterinary 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
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
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs01342Non-fat Dry MilkFood, food processing & cookwarePMC3355864
CEDs01346Milk PowderFood, food processing & cookwarePMC6154763 , PMC4842290
CEDs01602Nonfat Dry MilkFood, food processing & cookwarePMC10783569
CEDs02255WaterAquatic systems & sedimentsPMC12377058
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Mitogen-activated protein kinase 1 structureClick to view 3D structureMitogen-activated protein kinase 1P28482HumansPredicted (SEA)
Prediction Confidence Score
0.402
Applicability Domain
0.794
Statistical Significance
0.0134
Supporting Reference Compounds
763
E-value
104.007
Mitogen-activated protein kinase 14 structureClick to view 3D structureMitogen-activated protein kinase 14Q16539HumansPredicted (SEA)
Prediction Confidence Score
0.385
Applicability Domain
0.794
Statistical Significance
0.0186
Supporting Reference Compounds
668
E-value
145.033
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)
Prediction Confidence Score
0.375
Applicability Domain
0.794
Statistical Significance
0.002
Supporting Reference Compounds
136
E-value
15.7255
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)
Prediction Confidence Score
0.37
Applicability Domain
0.794
Statistical Significance
0.041
Supporting Reference Compounds
1130
E-value
319.104
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)
Prediction Confidence Score
0.368
Applicability Domain
0.794
Statistical Significance
0.0445
Supporting Reference Compounds
1301
E-value
346.74
Receptor tyrosine-protein kinase erbB-2 structureClick to view 3D structureReceptor tyrosine-protein kinase erbB-2P04626HumansPredicted (SEA)
Prediction Confidence Score
0.364
Applicability Domain
0.794
Statistical Significance
0.0271
Supporting Reference Compounds
674
E-value
210.816
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.361
Applicability Domain
0.794
Statistical Significance
0.0183
Supporting Reference Compounds
793
E-value
142.853
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.351
Applicability Domain
0.794
Statistical Significance
0.0426
Supporting Reference Compounds
1245
E-value
331.716
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.405
Statistical Significance
0.0206
Supporting Reference Compounds
472
E-value
160.447
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.405
Statistical Significance
0.0178
Supporting Reference Compounds
407
E-value
138.883
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.331
Applicability Domain
0.405
Statistical Significance
0.0166
Supporting Reference Compounds
332
E-value
128.996
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.323
Applicability Domain
0.405
Statistical Significance
0.0214
Supporting Reference Compounds
372
E-value
166.519
Coagulation factor X structureClick to view 3D structureCoagulation factor XP00742HumansPredicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.346
Statistical Significance
0.0262
Supporting Reference Compounds
284
E-value
204.276
Urokinase-type plasminogen activator structureClick to view 3D structureUrokinase-type plasminogen activatorP00749HumansPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.346
Statistical Significance
0.0121
Supporting Reference Compounds
151
E-value
93.964
Isocitrate lyase structureClick to view 3D structureIsocitrate lyaseQ9P8Q7Candida albicansPredicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.3
Statistical Significance
8.00e-05
Supporting Reference Compounds
1
E-value
0.622794
Tissue-type plasminogen activator structureClick to view 3D structureTissue-type plasminogen activatorP00750HumansPredicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.346
Statistical Significance
0.014
Supporting Reference Compounds
120
E-value
109.222
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)
Prediction Confidence Score
0.293
Applicability Domain
0.34
Statistical Significance
0.0485
Supporting Reference Compounds
331
E-value
377.413
Kallikrein-1 structureClick to view 3D structureKallikrein-1P06870HumansPredicted (SEA)
Prediction Confidence Score
0.291
Applicability Domain
0.34
Statistical Significance
0.0139
Supporting Reference Compounds
74
E-value
108.6
Histone chaperone ASF1A structureClick to view 3D structureHistone chaperone ASF1AQ9Y294HumansPredicted (SEA)
Prediction Confidence Score
0.291
Applicability Domain
0.327
Statistical Significance
9.20e-04
Supporting Reference Compounds
2
E-value
7.16213
Click to view 3D structureD-alanine--D-alanine ligaseQ47758Enterococcus faecalis (strain ATCC 700802 / V583)Predicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.294 Low confidence
Statistical Significance
0.001
Supporting Reference Compounds
3
E-value
8.09632
Plasminogen structureClick to view 3D structurePlasminogenP00747HumansPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.34
Statistical Significance
0.0419
Supporting Reference Compounds
195
E-value
326.11
P2X purinoceptor 1 structureClick to view 3D structureP2X purinoceptor 1P51575HumansPredicted (SEA)
Prediction Confidence Score
0.284
Applicability Domain
0.362
Statistical Significance
0.007
Supporting Reference Compounds
35
E-value
54.6502
Click to view 3D structurePROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)P96878Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.405
Statistical Significance
0.0091
Supporting Reference Compounds
38
E-value
71.1542
Beta-carbonic anhydrase 1 structureClick to view 3D structureBeta-carbonic anhydrase 1P9WPJ7Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.405
Statistical Significance
0.0092
Supporting Reference Compounds
55
E-value
72.0105
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.281
Applicability Domain
0.342
Statistical Significance
0.2756
Supporting Reference Compounds
1538
E-value
2145.91
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 ID53951672
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available