Tribenzylamine (CED0022161)

Record Information
Version1.0
Creation Date2016-05-22 06:03:55 UTC
Update Date2026-08-21 18:35:13 UTC
SynCED IDCED0022161
Secondary Accession Numbers
  • CHEM019382
Identification
Common NameTribenzylamine
ClassSmall Molecule
Description
Tribenzylamine is an organic compound with the chemical formula C21H21N and an average molecular weight of 287.41 g/mol. Tribenzylamine belongs to the phenylmethylamines, a subclass of benzene and substituted derivatives within the organic compounds. This substance is associated with seven recorded sources across various sectors. Within the realm of electrical and electronic equipment, it is found in or released from power cables, fixed capacitors and their manufacture, antennas, and coils. In the context of household cleaning and consumer products, it is linked to tobacco smoke filters and cigar cigarettes. Additionally, the compound is identified in food, food processing and cookware, specifically appearing in fermentation processes for beer.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
TribenzylamineMeSH
Chemical FormulaC21H21N
Average Molecular Mass287.406 g/mol
Monoisotopic Mass287.167 g/mol
CAS Registry Number620-40-6
IUPAC Nametribenzylamine
Traditional Nametribenzylamine
SMILESC(N(CC1=CC=CC=C1)CC1=CC=CC=C1)C1=CC=CC=C1
InChI IdentifierInChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2
InChI KeyMXHTZQSKTCCMFG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylmethylamines
Direct ParentPhenylmethylamines
Alternative Parents
Substituents
  • Phenylmethylamine
  • Benzylamine
  • Aralkylamine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • 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 Solubility0.0017 g/LALOGPS
logP4.62ALOGPS
logP5.36ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)7.81ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity93.83 m³·mol⁻¹ChemAxon
Polarizability33.62 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0006-9030000000-66c1762abc933d6d5c6eNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001j-1900000000-606c71b0d4a88685d4b6Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001j-1900000000-4b91ad3526385f722fc1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-3490000000-8157e7a3167b48bad188Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001j-1900000000-821add33a55aedade620Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0690000000-9edca0a2d7a2f1da9bc3Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001j-1920000000-cb6344d64cdfa22765b4Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9520000000-ea017bd920dff1174f6bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0190000000-44b50ecab198a2de0827Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9100000000-97a35e222828a3c2d779Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-eacf8e6ad7a633eb4accNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-f5f844602bac346a4b21Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-80d64c522c37b8b6ca48Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9100000000-841aeb5a99acbe317437Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9100000000-52af06a17c1d9dcc407dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000f-9250000000-5465c9410e05161322ffNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9400000000-be0daf5fdda587d9b982Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9200000000-ee908c23d029037bc23eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-3090000000-f873cd83b6ee03c3af55Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9030000000-c408e744e55431bcc2a7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-1a2c23aadeb36e4ca0b3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0190000000-c7add68bfb11bc9a705dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-1490000000-6e3ec2f32290b466b6efNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0zi0-4900000000-bc2c3a52e9a9be0a7c0aNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
990.0 Log mg/kg [560:1800]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 EffectRelationshipDirectionReference
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 managementNot 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 EquipmentNot Available
CEDs000508Coils?Coils are components used in various electrical and electronic applications, such as transformers, inductors, and motors.Electrical & Electronic EquipmentNot Available
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 EquipmentNot Available
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 EquipmentNot Available
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 EquipmentNot Available
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 EquipmentNot Available
CEDs000529Power Cables?Power cables are used to transmit electrical energy and are typically composed of conductive materials, insulation, and protective coatings.Electrical & Electronic EquipmentNot Available
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwareNot Available
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsNot Available
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 productsNot Available
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 productsNot Available
CEDs000595Ships?Ships, as vehicles for international trade and transportation, can be significant sources of synthetic chemical contamination in marine environments.Marine, shipping & aquacultureNot Available
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementNot Available
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 managementNot Available
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsNot Available
CEDs000625Racing Sports?Racing sports often utilize synthetic surfaces, such as polyurethane or rubberized tracks, to enhance performance and safety.Recreation & sports surfacesNot Available
CEDs000638Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.Textiles, leather & furnishingsNot Available
CEDs000652Ropes?Ropes manufactured from synthetic fibers, such as polypropylene, nylon, and polyester, are widely used in various applications, including marine, construction, and outdoor activities.Textiles, leather & furnishingsNot Available
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 & furnishingsNot Available
CEDs000667Gaseous Fire Fighting?Gaseous fire fighting systems utilize synthetic chemicals, such as halocarbons and inert gases, to suppress fires through chemical and physical processes.Fire suppression systems & agentsNot Available
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 & AerospaceNot Available
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 & ConstructionNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionNot Available
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionNot Available
CEDs000693Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.Building & ConstructionNot Available
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 processingNot Available
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsNot Available
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructureNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
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 productsNot Available
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Glucose-6-phosphatase catalytic subunit 1 structureClick to view 3D structureGlucose-6-phosphatase catalytic subunit 1P35575HumansPredicted (SEA)
Prediction Confidence Score
0.444
Applicability Domain
0.444
Statistical Significance
2.00e-05
Supporting Reference Compounds
1
E-value
0.155698
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.395
Applicability Domain
0.444
Statistical Significance
0.0066
Supporting Reference Compounds
315
E-value
51.4583
Trace amine-associated receptor 1 structureClick to view 3D structureTrace amine-associated receptor 1Q96RJ0HumansPredicted (SEA)
Prediction Confidence Score
0.364
Applicability Domain
0.417
Statistical Significance
0.0011
Supporting Reference Compounds
63
E-value
8.56341
Click to view 3D structureAcetylcholinesteraseP37136Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.35
Applicability Domain
0.417
Statistical Significance
0.006
Supporting Reference Compounds
95
E-value
46.7874
Click to view 3D structureAcetylcholinesteraseO42275Electrophorus electricusPredicted (SEA)
Prediction Confidence Score
0.344
Applicability Domain
0.417
Statistical Significance
0.0113
Supporting Reference Compounds
206
E-value
87.6582
Click to view 3D structureSigma non-opioid intracellular receptor 1Q60492Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.338
Applicability Domain
0.375
Statistical Significance
0.0182
Supporting Reference Compounds
229
E-value
141.53
Click to view 3D structureAmine oxidase [flavin-containing] BP19643Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.336
Applicability Domain
0.444
Statistical Significance
0.0033
Supporting Reference Compounds
77
E-value
25.6902
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)
Prediction Confidence Score
0.331
Applicability Domain
0.444
Statistical Significance
0.0103
Supporting Reference Compounds
241
E-value
80.029
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21396Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.331
Applicability Domain
0.444
Statistical Significance
0.0028
Supporting Reference Compounds
66
E-value
22.0313
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP14842Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.33
Applicability Domain
0.409
Statistical Significance
0.023
Supporting Reference Compounds
380
E-value
178.82
Click to view 3D structureCholinesteraseP81908Equus caballusPredicted (SEA)
Prediction Confidence Score
0.325
Applicability Domain
0.417
Statistical Significance
0.0152
Supporting Reference Compounds
201
E-value
118.564
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.325
Applicability Domain
0.417
Statistical Significance
0.0237
Supporting Reference Compounds
406
E-value
184.892
Click to view 3D structureSigma non-opioid intracellular receptor 1Q9R0C9Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.322
Applicability Domain
0.353
Statistical Significance
0.014
Supporting Reference Compounds
207
E-value
108.678
Cytochrome P450 2A6 structureClick to view 3D structureCytochrome P450 2A6P11509HumansPredicted (SEA)
Prediction Confidence Score
0.315
Applicability Domain
0.409
Statistical Significance
9.70e-04
Supporting Reference Compounds
68
E-value
7.55137
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.315
Applicability Domain
0.375
Statistical Significance
0.047
Supporting Reference Compounds
562
E-value
366.281
Click to view 3D structureProtein-glutamine gamma-glutamyltransferaseQ7M0F8Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.314
Applicability Domain
0.343
Statistical Significance
4.20e-04
Supporting Reference Compounds
2
E-value
3.26967
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.36
Statistical Significance
0.0185
Supporting Reference Compounds
203
E-value
144.255
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.36
Statistical Significance
0.0365
Supporting Reference Compounds
451
E-value
283.994
Histamine H3 receptor structureClick to view 3D structureHistamine H3 receptorQ9Y5N1HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.385
Statistical Significance
0.0318
Supporting Reference Compounds
294
E-value
247.405
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.36
Statistical Significance
0.043
Supporting Reference Compounds
506
E-value
334.907
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.314
Statistical Significance
0.0992
Supporting Reference Compounds
1103
E-value
772.654
Monoglyceride lipase structureClick to view 3D structureMonoglyceride lipaseQ99685HumansPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.429
Statistical Significance
0.0054
Supporting Reference Compounds
76
E-value
42.4278
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.333
Statistical Significance
0.0796
Supporting Reference Compounds
553
E-value
619.446
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.353
Statistical Significance
0.0917
Supporting Reference Compounds
955
E-value
713.722
Click to view 3D structureTrace amine-associated receptor 1Q923Y9Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.294
Applicability Domain
0.409
Statistical Significance
0.0016
Supporting Reference Compounds
18
E-value
12.4559
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0259162
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 ID22739
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available