Phosphorous trichloride, reaction products with 1,1'-biphenyl and 2,4-bis(1,1-dimethylethyl)phenol (CED0128486)

Record Information
Version1.0
Creation Date2016-05-19 03:06:24 UTC
Update Date2026-08-23 03:17:05 UTC
SynCED IDCED0128486
Secondary Accession Numbers
  • CHEM009512
Identification
Common NamePhosphorous trichloride, reaction products with 1,1'-biphenyl and 2,4-bis(1,1-dimethylethyl)phenol
ClassSmall Molecule
Description
Phosphorous trichloride, reaction products with 1,1'-biphenyl and 2,4-bis(1,1-dimethylethyl)phenol belongs to the biphenyls and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This compound has the chemical formula C26H32Cl3OP and an average molecular weight of 497.86 g/mol. Within the broader classification of organic compounds, it is categorized under the superclass of benzenoids. In industrial applications, the substance serves as an antioxidant, a heat stabilizer, and as processing aids not otherwise specified. It has been identified in six recorded sources, including food contact materials and materials used for processing meats, as well as electrical and electronic equipment such as power cables, discharge lamps, coils, and antennas. Recorded routes of exposure for this compound include touch, oral intake, and inhalation.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC26H32Cl3OP
Average Molecular Mass497.860 g/mol
Monoisotopic Mass496.126 g/mol
CAS Registry Number119345-01-6
IUPAC Name1,1'-biphenyl; 2,4-di-tert-butylphenol; trichlorophosphane
Traditional Name1,1'-biphenyl; 2,4-di-T-butylphenol; phosphorus trichloride
SMILESClP(Cl)Cl.C1=CC=C(C=C1)C1=CC=CC=C1.CC(C)(C)C1=CC(=C(O)C=C1)C(C)(C)C
InChI IdentifierInChI=1S/C14H22O.C12H10.Cl3P/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-4(2)3/h7-9,15H,1-6H3;1-10H;
InChI KeyZFUOUGCLKHYEIY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Phenylpropane
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aromatic hydrocarbon
  • Organic oxygen compound
  • Unsaturated hydrocarbon
  • Hydrocarbon derivative
  • Organooxygen compound
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological Roles
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 Solubility0.031 g/LALOGPS
logP4.91ALOGPS
logP4.76ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)10.87ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity65.37 m³·mol⁻¹ChemAxon
Polarizability25.29 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0000900000-e5307cff5c5ebddfcf43Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0000900000-e5307cff5c5ebddfcf43Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0000900000-e5307cff5c5ebddfcf43Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0000900000-8293a558b13f3ec11662Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0000900000-8293a558b13f3ec11662Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0000900000-8293a558b13f3ec11662Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
1332.0 Log mg/kg [750:2400]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
CEDs000494Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.Food, food processing & cookwareNot 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
CEDs000508Coils?Coils are components used in various electrical and electronic applications, such as transformers, inductors, and motors.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
CEDs000514Discharge Lamps?Discharge lamps, including fluorescent and high-intensity discharge (HID) lamps, are commonly used for lighting applications due to their energy efficiency and brightness.Electrical & Electronic EquipmentPubChem
CEDs000517Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.Electrical & Electronic EquipmentPubChem
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 EquipmentPubChem
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 EquipmentPubChem
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 EquipmentPubChem
CEDs000529Power Cables?Power cables are used to transmit electrical energy and are typically composed of conductive materials, insulation, and protective coatings.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
CEDs000552Processing Meats?Processing meats can lead to synthetic chemical contamination primarily through the use of additives and preservatives.Food, food processing & cookwarePubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.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
CEDs000616Face Mask Cosmetics?Face mask cosmetics often contain a variety of synthetic chemicals, including preservatives, emulsifiers, and fragrances, which can contribute to chemical contamination.Personal care & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.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
CEDs000624Merry Go Rounds?Merry-go-rounds, commonly found in playgrounds and recreational areas, can be a source of synthetic chemical contamination primarily due to the materials used in their construction.Recreation & sports surfacesPubChem
CEDs000630Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.Recreation & sports surfacesPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000638Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.Textiles, leather & furnishingsPubChem
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
CEDs000643Headwear?Headwear made from synthetic materials often incorporates chemicals used in the manufacturing and finishing processes, such as dyes, flame retardants, and water repellents.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
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 & AerospacePubChem
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionPubChem
CEDs000689Glass Fibres?Glass fibres are composed of fine strands of glass, commonly utilized for their tensile strength and lightweight properties.Building & ConstructionPubChem
CEDs000693Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.Building & ConstructionPubChem
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
CEDs000698Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.Mining & metal processingPubChem
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
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
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
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.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
CEDs01832Plastic Packaging MaterialsPackagingPMC11475518 , PMC8325021
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Short transient receptor potential channel 4 structureClick to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.394
Statistical Significance
0.0162
Supporting Reference Compounds
128
E-value
125.804
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 2P11507Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.27 Low confidence
Statistical Significance
4.00e-04
Supporting Reference Compounds
1
E-value
3.11397
Cytochrome b-c1 complex subunit 7 structureClick to view 3D structureCytochrome b-c1 complex subunit 7P14927HumansPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.313
Statistical Significance
0.0031
Supporting Reference Compounds
2
E-value
24.3668
Click to view 3D structure17-beta-hydroxysteroid dehydrogenase type 2P37059HumansPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.313
Statistical Significance
0.0062
Supporting Reference Compounds
44
E-value
48.1108
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.289 Low confidence
Statistical Significance
0.1286
Supporting Reference Compounds
472
E-value
1001.53
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 structureClick to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 1P04191Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.394
Statistical Significance
2.90e-04
Supporting Reference Compounds
15
E-value
2.25763
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.271 Low confidence
Statistical Significance
0.5292
Supporting Reference Compounds
1538
E-value
4119.47
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.333
Statistical Significance
0.2453
Supporting Reference Compounds
497
E-value
1909.56
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.281 Low confidence
Statistical Significance
0.0957
Supporting Reference Compounds
192
E-value
745.173
Click to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP12527Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.261 Low confidence
Statistical Significance
0.0265
Supporting Reference Compounds
78
E-value
206.456
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.32
Statistical Significance
0.0791
Supporting Reference Compounds
226
E-value
616.177
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.32
Statistical Significance
0.0792
Supporting Reference Compounds
227
E-value
616.41
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.249
Applicability Domain
0.314
Statistical Significance
0.068
Supporting Reference Compounds
205
E-value
529.219
17-beta-hydroxysteroid dehydrogenase type 1 structureClick to view 3D structure17-beta-hydroxysteroid dehydrogenase type 1P14061HumansPredicted (SEA)
Prediction Confidence Score
0.248
Applicability Domain
0.271 Low confidence
Statistical Significance
0.0086
Supporting Reference Compounds
42
E-value
67.0282
Nuclear receptor ROR-gamma structureClick to view 3D structureNuclear receptor ROR-gammaP51449HumansPredicted (SEA)
Prediction Confidence Score
0.248
Applicability Domain
0.342
Statistical Significance
0.0295
Supporting Reference Compounds
102
E-value
229.422
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.248
Applicability Domain
0.265 Low confidence
Statistical Significance
0.3746
Supporting Reference Compounds
793
E-value
2916.62
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)
Prediction Confidence Score
0.248
Applicability Domain
0.271 Low confidence
Statistical Significance
0.3898
Supporting Reference Compounds
825
E-value
3034.95
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.247
Applicability Domain
0.314
Statistical Significance
0.15
Supporting Reference Compounds
425
E-value
1168.13
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2Q05769Mus musculusPredicted (SEA)
Prediction Confidence Score
0.246
Applicability Domain
0.261 Low confidence
Statistical Significance
0.0146
Supporting Reference Compounds
43
E-value
113.971
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)
Prediction Confidence Score
0.246
Applicability Domain
0.342
Statistical Significance
0.0673
Supporting Reference Compounds
174
E-value
524.081
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.314
Statistical Significance
0.6112
Supporting Reference Compounds
1498
E-value
4757.91
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.275 Low confidence
Statistical Significance
0.1632
Supporting Reference Compounds
407
E-value
1270.5
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.255 Low confidence
Statistical Significance
0.4687
Supporting Reference Compounds
1301
E-value
3648.72
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.261 Low confidence
Statistical Significance
0.0679
Supporting Reference Compounds
136
E-value
528.363
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.275 Low confidence
Statistical Significance
0.1447
Supporting Reference Compounds
332
E-value
1126.17
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 ID159495
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available