Phenol, 4-[[4,6-bis(octylthio)-1,3,5-triazin-2-yl]amino]-2,6-bis(1,1-dimethylethyl)- (CED0145225)

Record Information
Version1.0
Creation Date2016-05-19 04:57:19 UTC
Update Date2026-08-22 11:18:04 UTC
Accession NumberCHEM015691
Identification
Common NamePhenol, 4-[[4,6-bis(octylthio)-1,3,5-triazin-2-yl]amino]-2,6-bis(1,1-dimethylethyl)-
ClassSmall Molecule
Description
Phenol, 4-[[4,6-bis(octylthio)-1,3,5-triazin-2-yl]amino]-2,6-bis(1,1-dimethylethyl)- belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 588.96 g/mol, Phenol, 4-[[4,6-bis(octylthio)-1,3,5-triazin-2-yl]amino]-2,6-bis(1,1-dimethylethyl)- is a heavy molecule. It has the chemical formula C33H56N4OS2. In industrial applications, this compound is utilized as an antioxidant and a heat stabilizer. It has been identified in eleven recorded sources, including drinking water and indoor air. It is also found in household items such as credit card holders, as well as food processing materials used for processing meats. Furthermore, it is present in electrical and electronic equipment, specifically in antennas, auxiliary devices, coils, communication cables or conductors, and electric switches, among two other devices. Recorded exposure routes for this substance include oral and inhalation.
Contaminant Type
  • Tertiary butyl phenols
Chemical Structure
SynonymsNot Available
Chemical FormulaC33H56N4OS2
Average Molecular Mass588.960 g/mol
Monoisotopic Mass588.390 g/mol
CAS Registry Number991-84-4
IUPAC Name4-{[4,6-bis(octylsulfanyl)-2,5-dihydro-1,3,5-triazin-2-ylidene]amino}-2,6-di-tert-butylphenol
Traditional Name4-{[4,6-bis(octylsulfanyl)-5H-1,3,5-triazin-2-ylidene]amino}-2,6-di-tert-butylphenol
SMILESCCCCCCCCSC1=NC(=NC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)N=C(N1)SCCCCCCCC
InChI IdentifierInChI=1S/C33H56N4OS2/c1-9-11-13-15-17-19-21-39-30-35-29(36-31(37-30)40-22-20-18-16-14-12-10-2)34-25-23-26(32(3,4)5)28(38)27(24-25)33(6,7)8/h23-24,38H,9-22H2,1-8H3,(H,34,35,36,37)
InChI KeyQRLSTWVLSWCGBT-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
  • Aminophenol
  • P-aminophenol
  • Alkyl-2-thio-s-triazine
  • Aryl thioether
  • Aniline or substituted anilines
  • Amino-1,3,5-triazine
  • Aminotriazine
  • Phenol
  • Alkylarylthioether
  • 1,3,5-triazine
  • Triazine
  • Heteroaromatic compound
  • Azacycle
  • Secondary amine
  • Thioether
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen 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 Solubility3.5e-05 g/LALOGPS
logP8.58ALOGPS
logP12.69ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)5.92ChemAxon
pKa (Strongest Basic)0.086ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.34 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity180.04 m³·mol⁻¹ChemAxon
Polarizability74.4 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000j-0600090000-534f8671d924f981c925Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-2900000000-cfff151ca6b1412b98b9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-7900010000-9cae9e7d114fb691f9fcNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002r-0020980000-dc60d48f7292c8d1f4edNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00bj-1972600000-2b93be9972f2ee101de2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0729-9745100000-0b789874f5688496c30eNot 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
3030.0Log mg/kg[1700:5400]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
19Indoor airAir, dust & atmospheric transportNot Available
115Drinking waterDrinking water & water supplyNot Available
491Industrial manufacturing & chemical processingNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
552Processing MeatsFood, food processing & cookwareNot Available
572Credit Card HoldersHousehold itemsNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
624Merry Go RoundsRecreation & sports surfacesNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureG-protein coupled receptor 83P30731Mus musculusPredicted (SEA)0.622794
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)117.319
Click to view 3D structureProstaglandin G/H synthase 2Q05769Mus musculusPredicted (SEA)26.858
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)1092.61
Cytochrome P450 2C8 structureClick to view 3D structureCytochrome P450 2C8P10632HumansPredicted (SEA)313.187
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)271.849
Click to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP12527Rattus norvegicusPredicted (SEA)94.3533
Click to view 3D structureSterol O-acyltransferase 1Q60457Cricetulus griseusPredicted (SEA)3.65891
Click to view 3D structureSterol O-acyltransferase 1O70536Rattus norvegicusPredicted (SEA)13.935
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)2569.96
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)3559.89
Click to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)442.495
Click to view 3D structureSterol O-acyltransferase 1Q61263Mus musculusPredicted (SEA)6.85073
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)30.2055
Acetyl-CoA acetyltransferase, mitochondrial structureClick to view 3D structureAcetyl-CoA acetyltransferase, mitochondrialP24752HumansPredicted (SEA)18.606
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)56.4407
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)5768.94
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)2536.48
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)1274.47
Glutamate racemase structureClick to view 3D structureGlutamate racemaseQ836J0Enterococcus faecalis (strain ATCC 700802 / V583)Predicted (SEA)28.2593
Click to view 3D structurePhospholipase A2, membrane associatedP14422Oryctolagus cuniculusPredicted (SEA)24.2111
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)1632.42
Cytochrome P450 2B6 structureClick to view 3D structureCytochrome P450 2B6P20813HumansPredicted (SEA)1211.1
Sterol O-acyltransferase 1 structureClick to view 3D structureSterol O-acyltransferase 1P35610HumansPredicted (SEA)333.973
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)359.118
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 ID70431
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References