Phosphine oxide, trioctyl- (CED0016763)

Record Information
Version1.0
Creation Date2016-05-19 04:42:42 UTC
Update Date2026-08-22 04:27:13 UTC
SynCED IDCED0016763
Secondary Accession Numbers
  • CHEM015072
Identification
Common NamePhosphine oxide, trioctyl-
ClassSmall Molecule
Description
Phosphine oxide, trioctyl- is an organophosphorus compound with the chemical formula C24H51OP and an average molecular weight of 386.64 g/mol. Phosphine oxide, trioctyl- belongs to the organophosphine oxides, a subclass of organic phosphines and derivatives within the organic compounds. In industrial applications, this compound serves as a catalyst (PMC11827045 ). It has been identified in five recorded sources, including food, food processing and cookware, specifically within fermentation processes for beer. Additionally, it is found in electrical and electronic equipment, such as electric switches, loudspeakers, discharge lamps, and thin magnetic films.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
TOPOMeSH
Tri-N-octylphosphine oxideMeSH
Trioctyl phosphine oxideMeSH
Trioctylphosphine oxideMeSH
Cyanex 921MeSH
Chemical FormulaC24H51OP
Average Molecular Mass386.645 g/mol
Monoisotopic Mass386.368 g/mol
CAS Registry Number78-50-2
IUPAC Name1-(dioctylphosphoryl)octane
Traditional Nametrioctylphosphine oxide
SMILESCCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC
InChI IdentifierInChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3
InChI KeyZMBHCYHQLYEYDV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organophosphine oxides. These are organic compounds containing the phosphine oxide group, with the general formula R3P=O or R3P+O-.
KingdomOrganic compounds
Super ClassOrganophosphorus compounds
ClassOrganic phosphines and derivatives
Sub ClassOrganophosphine oxides
Direct ParentOrganophosphine oxides
Alternative Parents
Substituents
  • Organophosphine oxide
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
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 Solubility2.7e-05 g/LALOGPS
logP8.06ALOGPS
logP7.29ChemAxon
logS-7.2ALOGPS
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity121.06 m³·mol⁻¹ChemAxon
Polarizability52.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-00fr-9113000000-fee66d333fc80b760bebNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-1209000000-3b1efcd44ca77f1645b6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03y0-4679000000-6b9dea0ace144f2fb87fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-06r6-9430000000-1a9361f3a6e61151af60Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0019000000-59070933ca15fcedcf2cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01p9-0839000000-64b2dd8c94c241d4fd11Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-08fr-1920000000-854147c047a9d6b67499Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
5205.0 Log mg/kg [2900:9300]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
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
CEDs000526Loudspeakers?Loudspeakers, as components in audio systems, can be sources of synthetic chemical contamination primarily due to the materials used in their construction.Electrical & Electronic EquipmentPubChem
CEDs000538Thin Magnetic Films?Thin magnetic films are layers of magnetic material ranging from a few nanometers to several micrometers in thickness, commonly used in applications such as magnetic sensors, data storage devices, and electronic components.Electrical & Electronic EquipmentPubChem
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwarePubChem
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
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
CEDs000579Manufacture Of Iron Or Steel?The manufacture of iron or steel involves various processes, including smelting, refining, and alloying, which can result in the release of synthetic chemicals and contaminants.Industrial manufacturing & chemical processingPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000631Anthraquinone Dyes?Anthraquinone dyes are a class of synthetic organic compounds characterized by their vibrant colors and stability, making them widely used in various applications, particularly in coloring textiles and leather.Textiles, leather & furnishingsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000633Azo Dyes?Azo dyes are synthetic organic compounds characterized by the presence of one or more azo groups (-N=N-), which are widely used for coloring textiles, leather, and furnishings.Textiles, leather & furnishingsPubChem
CEDs000638Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.Textiles, leather & furnishingsPubChem
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementPubChem
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 & ConstructionPubChem
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
CEDs000691Non Oxide Glass?Non-oxide glass refers to a category of glasses primarily composed of materials other than silicon dioxide, such as boron oxide or phosphorous oxide.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
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber 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
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
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
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs02991KeroseneEnergy, oil & gasPMC10239154
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Geranylgeranyl pyrophosphate synthase structureClick to view 3D structureGeranylgeranyl pyrophosphate synthaseO95749HumansPredicted (SEA)
Prediction Confidence Score
0.404
Applicability Domain
0.407
Statistical Significance
1.70e-04
Supporting Reference Compounds
15
E-value
1.32344
Click to view 3D structureFarnesyl pyrophosphate synthaseQ0GKD7Leishmania donovaniPredicted (SEA)
Prediction Confidence Score
0.404
Applicability Domain
0.407
Statistical Significance
1.60e-04
Supporting Reference Compounds
14
E-value
1.24559
Farnesyl pyrophosphate synthase structureClick to view 3D structureFarnesyl pyrophosphate synthaseP14324HumansPredicted (SEA)
Prediction Confidence Score
0.397
Applicability Domain
0.407
Statistical Significance
2.70e-04
Supporting Reference Compounds
22
E-value
2.10193
Click to view 3D structureFatty-acid amide hydrolase 1O08914Mus musculusPredicted (SEA)
Prediction Confidence Score
0.393
Applicability Domain
0.464
Statistical Significance
0.0013
Supporting Reference Compounds
46
E-value
10.4318
Click to view 3D structurePhospholipase BQ9P8P2Cryptococcus neoformansPredicted (SEA)
Prediction Confidence Score
0.364
Applicability Domain
0.364
Statistical Significance
3.00e-05
Supporting Reference Compounds
1
E-value
0.233548
All-trans-retinol dehydrogenase [NAD(+)] ADH7 structureClick to view 3D structureAll-trans-retinol dehydrogenase [NAD(+)] ADH7P40394HumansPredicted (SEA)
Prediction Confidence Score
0.36
Applicability Domain
0.36
Statistical Significance
1.20e-04
Supporting Reference Compounds
1
E-value
0.934191
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.36
Applicability Domain
0.464
Statistical Significance
0.0032
Supporting Reference Compounds
83
E-value
24.9896
Click to view 3D structureMonoglyceride lipaseO35678Mus musculusPredicted (SEA)
Prediction Confidence Score
0.359
Applicability Domain
0.464
Statistical Significance
0.001
Supporting Reference Compounds
34
E-value
8.09632
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.349
Applicability Domain
0.375
Statistical Significance
0.0051
Supporting Reference Compounds
127
E-value
40.0924
Click to view 3D structureCannabinoid receptor 1P47746Mus musculusPredicted (SEA)
Prediction Confidence Score
0.348
Applicability Domain
0.464
Statistical Significance
0.0015
Supporting Reference Compounds
42
E-value
11.6774
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.345
Applicability Domain
0.375
Statistical Significance
0.0038
Supporting Reference Compounds
197
E-value
29.2713
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.332
Applicability Domain
0.375
Statistical Significance
0.0049
Supporting Reference Compounds
89
E-value
38.5354
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.331
Applicability Domain
0.36
Statistical Significance
0.0072
Supporting Reference Compounds
106
E-value
56.3628
Transient receptor potential cation channel subfamily V member 2 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.328
Applicability Domain
0.375
Statistical Significance
0.0016
Supporting Reference Compounds
21
E-value
12.378
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)
Prediction Confidence Score
0.325
Applicability Domain
0.375
Statistical Significance
7.80e-04
Supporting Reference Compounds
15
E-value
6.07224
Diacylglycerol acyltransferase/mycolyltransferase Ag85C structureClick to view 3D structureDiacylglycerol acyltransferase/mycolyltransferase Ag85CP9WQN9Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)
Prediction Confidence Score
0.317
Applicability Domain
0.317
Statistical Significance
1.60e-04
Supporting Reference Compounds
1
E-value
1.24559
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.36
Statistical Significance
0.0065
Supporting Reference Compounds
102
E-value
50.9912
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.31
Statistical Significance
4.10e-04
Supporting Reference Compounds
1
E-value
3.19182
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.375
Statistical Significance
0.0164
Supporting Reference Compounds
192
E-value
127.595
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.321
Statistical Significance
8.30e-04
Supporting Reference Compounds
40
E-value
6.46149
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.375
Statistical Significance
0.0189
Supporting Reference Compounds
149
E-value
147.524
Click to view 3D structureUDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligaseQ5HMD9Staphylococcus epidermidis (strain ATCC 35984 / RP62A)Predicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.297 Low confidence
Statistical Significance
4.30e-04
Supporting Reference Compounds
1
E-value
3.34752
Juvenile hormone esterase structureClick to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.321
Statistical Significance
3.30e-04
Supporting Reference Compounds
2
E-value
2.56902
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP21836Mus musculusPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.464
Statistical Significance
0.01
Supporting Reference Compounds
58
E-value
77.7714
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.292
Applicability Domain
0.321
Statistical Significance
0.0033
Supporting Reference Compounds
55
E-value
25.8459
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0259253
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 ID59020
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