1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]- (CED0097820)

Record Information
Version1.0
Creation Date2016-05-19 03:39:39 UTC
Update Date2026-08-22 15:06:07 UTC
Accession NumberCHEM011495
Identification
Common Name1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-
ClassSmall Molecule
Description
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]- belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 784.10 g/mol, 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]- is a heavy molecule. This compound, which has the chemical formula C48H69N3O6, is utilized industrially as a stabilizing agent, an antioxidant, and a UV stabilizer. The substance is identified in 13 recorded sources. Within electrical and electronic equipment, it is found in antennas, auxiliary devices, coils, communication cables or conductors, and discharge lamps, among four other items. It is also present in household items such as credit card holders, as well as in drinking water and water supply systems. Furthermore, it occurs in food contact materials and processed meats associated with food, food processing, and cookware. Recorded exposure routes for this compound include inhalation, oral ingestion, and touch.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Irganox 3114MeSH
Chemical FormulaC48H69N3O6
Average Molecular Mass784.095 g/mol
Monoisotopic Mass783.519 g/mol
CAS Registry Number27676-62-6
IUPAC Nametris[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
Traditional Nametris[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC(C)(C)C1=CC(CN2C(=O)N(CC3=CC(=C(O)C(=C3)C(C)(C)C)C(C)(C)C)C(=O)N(CC3=CC(=C(O)C(=C3)C(C)(C)C)C(C)(C)C)C2=O)=CC(=C1O)C(C)(C)C
InChI IdentifierInChI=1S/C48H69N3O6/c1-43(2,3)31-19-28(20-32(37(31)52)44(4,5)6)25-49-40(55)50(26-29-21-33(45(7,8)9)38(53)34(22-29)46(10,11)12)42(57)51(41(49)56)27-30-23-35(47(13,14)15)39(54)36(24-30)48(16,17)18/h19-24,52-54H,25-27H2,1-18H3
InChI KeyVNQNXQYZMPJLQX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Phenol
  • Triazinone
  • Triazine
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Urea
  • Organoheterocyclic compound
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen 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 Solubility9.8e-05 g/LALOGPS
logP8.02ALOGPS
logP13.17ChemAxon
logS-6.9ALOGPS
pKa (Strongest Acidic)10.26ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.62 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity231.19 m³·mol⁻¹ChemAxon
Polarizability88.43 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0000000900-b35366577b99115eaad9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01qa-0090320500-b25bb773e23cee2c6a24Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0490110200-38ee70cec0cf328eb931Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01q9-0000050900-1b668fc6d6c2fa6c87bfNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03e9-0011280900-1ddc9eb1c599b1705815Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0059-0090000000-00d628dc359030c2eda5Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
8919.0Log mg/kg[5000:16000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
115Drinking waterDrinking water & water supplyNot Available
494Food contact materialsFood, food processing & cookwareNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
533Sparking PlugsElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
552Processing MeatsFood, food processing & cookwareNot Available
572Credit Card HoldersHousehold itemsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
626Rocking HorsesRecreation & sports surfacesNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)26.9358
Click to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP12527Rattus norvegicusPredicted (SEA)23.5105
Click to view 3D structureProstaglandin G/H synthase 2Q05769Mus musculusPredicted (SEA)8.87481
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)97.078
Click to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)146.824
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)705.47
Click to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)379.515
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)1164.55
Click to view 3D structureRegulator of G-protein signaling 4P49798HumansPredicted (SEA)8.48557
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)2886.73
Tyrosinase structureClick to view 3D structureTyrosinaseP14679HumansPredicted (SEA)42.6614
CDGSH iron-sulfur domain-containing protein 1 structureClick to view 3D structureCDGSH iron-sulfur domain-containing protein 1Q9NZ45HumansPredicted (SEA)20.9414
Nuclear receptor subfamily 1 group I member 2 structureClick to view 3D structureNuclear receptor subfamily 1 group I member 2O75469HumansPredicted (SEA)281.269
Regulator of G-protein signaling 19 structureClick to view 3D structureRegulator of G-protein signaling 19P49795HumansPredicted (SEA)19.7737
Regulator of G-protein signaling 16 structureClick to view 3D structureRegulator of G-protein signaling 16O15492HumansPredicted (SEA)19.7737
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 1P04191Oryctolagus cuniculusPredicted (SEA)5.83869
Click to view 3D structureCDGSH iron-sulfur domain-containing protein 1B0K020Rattus norvegicusPredicted (SEA)2.41333
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)4526.15
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)4664.49
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)939.251
Click to view 3D structureProtein TatP04608Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)Predicted (SEA)364.957
NAD-dependent protein deacylase sirtuin-5, mitochondrial structureClick to view 3D structureNAD-dependent protein deacylase sirtuin-5, mitochondrialQ9NXA8HumansPredicted (SEA)2.17978
Click to view 3D structureRNA-directed RNA polymerase LP37800Toscana virusPredicted (SEA)6.22794
Click to view 3D structureAdenosine receptor A2aP46616Cavia porcellusPredicted (SEA)91.9399
Click to view 3D structureRNA-directed RNA polymerase LA5HC98Bunyavirus La CrossePredicted (SEA)12.1445
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 ID93115
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References