Potassium pentadecylbenzenesulphonate (CED0000381)

Record Information
Version1.0
Creation Date2026-04-05 00:58:11 UTC
Update Date2026-04-05 21:42:59 UTC
SynCED IDCED0000381
Secondary Accession Numbers
  • CHEM087526
Identification
Common NamePotassium pentadecylbenzenesulphonate
ClassSmall Molecule
Description
Potassium pentadecylbenzenesulphonate belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It has the chemical formula C56H106O3S and is classified as a benzenoid. With an average molecular weight of 897.61 g/mol, Potassium pentadecylbenzenesulphonate is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC56H106O3S
Average Molecular Mass897.610 g/mol
Monoisotopic Mass858.786 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILES[K+].CCCCCCCCCCC1=C(CCCCCCCCCC)C(CCCCCCCCCC)=C(C(CCCCCCCCCC)=C1CCCCCCCCCC)S([O-])(=O)=O
InChI IdentifierInChI=1/C56H106O3S.K/c1-6-11-16-21-26-31-36-41-46-51-52(47-42-37-32-27-22-17-12-7-2)54(49-44-39-34-29-24-19-14-9-4)56(60(57,58)59)55(50-45-40-35-30-25-20-15-10-5)53(51)48-43-38-33-28-23-18-13-8-3;/h6-50H2,1-5H3,(H,57,58,59);/q;+1/p-1
InChI KeyXDKUOEANRJZODG-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 ValuesNot 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
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
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
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
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
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
3-oxoacyl-[acyl-carrier-protein] synthase 1 structureClick to view 3D structure3-oxoacyl-[acyl-carrier-protein] synthase 1P9WQD9Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.333
Statistical Significance
1.50e-04
Supporting Reference Compounds
1
E-value
1.16774
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.306
Statistical Significance
0.0016
Supporting Reference Compounds
1
E-value
12.7673
Macrophage scavenger receptor types I and II structureClick to view 3D structureMacrophage scavenger receptor types I and IIP30204Mus musculusPredicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.3
Statistical Significance
0.0011
Supporting Reference Compounds
1
E-value
8.25202
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.317
Statistical Significance
0.0132
Supporting Reference Compounds
182
E-value
102.527
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)
Prediction Confidence Score
0.29
Applicability Domain
0.317
Statistical Significance
0.0012
Supporting Reference Compounds
15
E-value
9.26406
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.281
Applicability Domain
0.314
Statistical Significance
0.0255
Supporting Reference Compounds
127
E-value
198.749
Click to view 3D structureRAC-alpha serine/threonine-protein kinaseP31750MousePredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.3
Statistical Significance
0.0011
Supporting Reference Compounds
7
E-value
8.25202
RAC-alpha serine/threonine-protein kinase structureClick to view 3D structureRAC-alpha serine/threonine-protein kinaseP31749HumansPredicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.3
Statistical Significance
0.1985
Supporting Reference Compounds
797
E-value
1545.54
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.344
Statistical Significance
0.013
Supporting Reference Compounds
83
E-value
101.048
All-trans-retinol dehydrogenase [NAD(+)] ADH7 structureClick to view 3D structureAll-trans-retinol dehydrogenase [NAD(+)] ADH7P40394HumansPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.265 Low confidence
Statistical Significance
8.00e-04
Supporting Reference Compounds
1
E-value
6.22794
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.344
Statistical Significance
0.0497
Supporting Reference Compounds
106
E-value
386.755
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.344
Statistical Significance
0.0334
Supporting Reference Compounds
102
E-value
260.094
Click to view 3D structurePhospholipase BQ9P8P2Cryptococcus neoformansPredicted (SEA)
Prediction Confidence Score
0.258
Applicability Domain
0.258 Low confidence
Statistical Significance
3.00e-04
Supporting Reference Compounds
1
E-value
2.33548
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.273 Low confidence
Statistical Significance
0.0453
Supporting Reference Compounds
197
E-value
352.501
Troponin C, slow skeletal and cardiac muscles structureClick to view 3D structureTroponin C, slow skeletal and cardiac musclesP63316HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.256 Low confidence
Statistical Significance
0.0019
Supporting Reference Compounds
2
E-value
14.7135
Click to view 3D structureFatty-acid amide hydrolase 1O08914Mus musculusPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.344
Statistical Significance
0.0205
Supporting Reference Compounds
46
E-value
159.28
Macrophage-expressed gene 1 protein structureClick to view 3D structureMacrophage-expressed gene 1 proteinQ2M385HumansPredicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.317
Statistical Significance
3.20e-04
Supporting Reference Compounds
5
E-value
2.49118
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.268 Low confidence
Statistical Significance
0.0121
Supporting Reference Compounds
55
E-value
94.3533
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.306
Statistical Significance
0.1965
Supporting Reference Compounds
593
E-value
1529.43
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.249
Applicability Domain
0.273 Low confidence
Statistical Significance
0.0511
Supporting Reference Compounds
89
E-value
397.965
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.248
Applicability Domain
0.306
Statistical Significance
0.1964
Supporting Reference Compounds
506
E-value
1528.96
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
0.246
Applicability Domain
0.273 Low confidence
Statistical Significance
0.0053
Supporting Reference Compounds
21
E-value
41.6493
Liver carboxylesterase structureClick to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.268 Low confidence
Statistical Significance
0.0022
Supporting Reference Compounds
20
E-value
17.2047
Sphingosine 1-phosphate receptor 2 structureClick to view 3D structureSphingosine 1-phosphate receptor 2O95136HumansPredicted (SEA)
Prediction Confidence Score
0.242
Applicability Domain
0.257 Low confidence
Statistical Significance
0.0341
Supporting Reference Compounds
79
E-value
265.232
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.241
Applicability Domain
0.314
Statistical Significance
0.1779
Supporting Reference Compounds
407
E-value
1385.02
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available