Dodecylbenzenesulfonate, tetrabutylphosphonium salt (CED0045358)

Record Information
Version1.0
Creation Date2026-04-06 15:03:47 UTC
Update Date2026-04-16 22:13:31 UTC
SynCED IDCED0045358
Secondary Accession Numbers
  • CHEM126644
Identification
Common NameDodecylbenzenesulfonate, tetrabutylphosphonium salt
ClassSmall Molecule
Description
Dodecylbenzenesulfonate, tetrabutylphosphonium salt belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This compound has the chemical formula C34H65O3PS. With an average molecular weight of 584.90 g/mol, Dodecylbenzenesulfonate, tetrabutylphosphonium salt is a heavy molecule. It is categorized within the benzenoids superclass. Regarding its environmental presence, the substance is found in or released from one recorded source: Electrical & Electronic Equipment (Antennas).
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC34H65O3PS
Average Molecular MassNot Available
Monoisotopic Mass584.439 g/mol
CAS Registry Number111503-99-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].CCCC[P+](CCCC)(CCCC)CCCC
InChI IdentifierInChI=1S/C18H30O3S.C16H36P/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);5-16H2,1-4H3/q;+1/p-1
InChI KeyNJMIRMHNYQIHST-UHFFFAOYSA-M
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
1957.0 Log mg/kg [1100:3500]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
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
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000654Sleeve Links?Sleeve links are components typically used in the manufacturing of garments and accessories, particularly in the production of high-quality clothing items.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
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
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
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Macrophage scavenger receptor types I and II structureClick to view 3D structureMacrophage scavenger receptor types I and IIP30204Mus musculusPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.339
Statistical Significance
3.10e-04
Supporting Reference Compounds
1
E-value
2.41333
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 structureClick to view 3D structure1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1P08487Bos taurusPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.333
Statistical Significance
6.90e-04
Supporting Reference Compounds
3
E-value
5.3716
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0019
Supporting Reference Compounds
1
E-value
14.8692
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.326
Statistical Significance
0.0169
Supporting Reference Compounds
182
E-value
131.254
Click to view 3D structurePeptide deformylaseQ9JN24Escherichia coliPredicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.315
Statistical Significance
8.60e-04
Supporting Reference Compounds
10
E-value
6.69503
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.315
Statistical Significance
0.0408
Supporting Reference Compounds
258
E-value
317.781
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.315
Statistical Significance
0.0526
Supporting Reference Compounds
269
E-value
409.176
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.333
Statistical Significance
0.0789
Supporting Reference Compounds
400
E-value
613.919
Macrophage metalloelastase structureClick to view 3D structureMacrophage metalloelastaseP39900HumansPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.315
Statistical Significance
0.0431
Supporting Reference Compounds
136
E-value
335.53
Click to view 3D structureAlkaline ceramidase 2Q5QJU3HumansPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.273 Low confidence
Statistical Significance
0.0051
Supporting Reference Compounds
1
E-value
39.5474
Click to view 3D structureAcetylcholinesteraseO42275Electrophorus electricusPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.333
Statistical Significance
0.0502
Supporting Reference Compounds
206
E-value
391.192
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.375
Statistical Significance
0.0336
Supporting Reference Compounds
215
E-value
261.651
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.295 Low confidence
Statistical Significance
0.1108
Supporting Reference Compounds
593
E-value
862.414
RAC-alpha serine/threonine-protein kinase structureClick to view 3D structureRAC-alpha serine/threonine-protein kinaseP31749HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.293 Low confidence
Statistical Significance
0.2083
Supporting Reference Compounds
797
E-value
1621.83
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 11 structureClick to view 3D structureNADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 11Q8HXG6Bos taurusPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.266 Low confidence
Statistical Significance
1.70e-04
Supporting Reference Compounds
1
E-value
1.32344
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0508
Supporting Reference Compounds
201
E-value
395.708
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.375
Statistical Significance
0.046
Supporting Reference Compounds
127
E-value
358.418
Click to view 3D structureRAC-alpha serine/threonine-protein kinaseP31750MousePredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.293 Low confidence
Statistical Significance
0.0015
Supporting Reference Compounds
7
E-value
11.4438
P2X purinoceptor 4 structureClick to view 3D structureP2X purinoceptor 4P51577Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.267 Low confidence
Statistical Significance
0.0052
Supporting Reference Compounds
31
E-value
40.7151
Click to view 3D structureP2X purinoceptor 2P49653Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.267 Low confidence
Statistical Significance
0.0057
Supporting Reference Compounds
38
E-value
44.2962
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.26 Low confidence
Statistical Significance
0.0109
Supporting Reference Compounds
1
E-value
84.7778
Prostaglandin E synthase structureClick to view 3D structureProstaglandin E synthaseO14684HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.281 Low confidence
Statistical Significance
0.0135
Supporting Reference Compounds
69
E-value
105.408
Click to view 3D structureP2Y purinoceptor 4P51582HumansPredicted (SEA)
Prediction Confidence Score
0.259
Applicability Domain
0.267 Low confidence
Statistical Significance
0.0036
Supporting Reference Compounds
36
E-value
28.0257
Sphingosine 1-phosphate receptor 1 structureClick to view 3D structureSphingosine 1-phosphate receptor 1P21453HumansPredicted (SEA)
Prediction Confidence Score
0.259
Applicability Domain
0.321
Statistical Significance
0.0387
Supporting Reference Compounds
126
E-value
301.354
Sphingosine 1-phosphate receptor 3 structureClick to view 3D structureSphingosine 1-phosphate receptor 3Q99500HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.321
Statistical Significance
0.0163
Supporting Reference Compounds
59
E-value
126.894
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available