Heptadecylbenzenesulphonic acid (CED0000194)

Record Information
Version1.0
Creation Date2026-04-05 03:31:52 UTC
Update Date2026-04-05 03:31:52 UTC
SynCED IDCED0000194
Secondary Accession Numbers
  • CHEM091547
Identification
Common NameHeptadecylbenzenesulphonic acid
ClassSmall Molecule
Description
Heptadecylbenzenesulphonic acid belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is categorized under the superclass of benzenoids. The compound has the chemical formula C23H40O3S and an average molecular weight of 396.63 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC23H40O3S
Average Molecular Mass396.630 g/mol
Monoisotopic Mass396.270 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O
InChI IdentifierInChI=1/C23H40O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-20-17-18-21-23(22)27(24,25)26/h17-18,20-21H,2-16,19H2,1H3,(H,24,25,26)
InChI KeyYMDQBEDUPBAOHY-UHFFFAOYSA-N
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
2750.0 Log mg/kg [1500:4900]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
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
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)
Prediction Confidence Score
0.581
Applicability Domain
0.581
Statistical Significance
1.00e-05
Supporting Reference Compounds
1
E-value
0.0778492
Troponin C, slow skeletal and cardiac muscles structureClick to view 3D structureTroponin C, slow skeletal and cardiac musclesP63316HumansPredicted (SEA)
Prediction Confidence Score
0.474
Applicability Domain
0.474
Statistical Significance
4.00e-05
Supporting Reference Compounds
2
E-value
0.311397
Click to view 3D structureRAC-alpha serine/threonine-protein kinaseP31750MousePredicted (SEA)
Prediction Confidence Score
0.426
Applicability Domain
0.489
Statistical Significance
3.00e-05
Supporting Reference Compounds
7
E-value
0.233548
Trehalose-phosphatase structureClick to view 3D structureTrehalose-phosphataseA8NS89Brugia malayiPredicted (SEA)
Prediction Confidence Score
0.423
Applicability Domain
0.423
Statistical Significance
1.00e-05
Supporting Reference Compounds
1
E-value
0.0778492
RAC-alpha serine/threonine-protein kinase structureClick to view 3D structureRAC-alpha serine/threonine-protein kinaseP31749HumansPredicted (SEA)
Prediction Confidence Score
0.422
Applicability Domain
0.489
Statistical Significance
0.0099
Supporting Reference Compounds
797
E-value
77.3043
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)
Prediction Confidence Score
0.412
Applicability Domain
0.581
Statistical Significance
0.007
Supporting Reference Compounds
391
E-value
54.8059
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.409
Applicability Domain
0.581
Statistical Significance
0.0093
Supporting Reference Compounds
593
E-value
72.789
Polyunsaturated fatty acid lipoxygenase ALOX15 structureClick to view 3D structurePolyunsaturated fatty acid lipoxygenase ALOX15P12530Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.395
Applicability Domain
0.581
Statistical Significance
1.30e-04
Supporting Reference Compounds
47
E-value
1.01204
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.39
Applicability Domain
0.581
Statistical Significance
0.0144
Supporting Reference Compounds
823
E-value
111.947
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.389
Applicability Domain
0.581
Statistical Significance
0.0067
Supporting Reference Compounds
506
E-value
52.4704
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.387
Applicability Domain
0.429
Statistical Significance
0.0093
Supporting Reference Compounds
472
E-value
72.7112
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.387
Applicability Domain
0.429
Statistical Significance
0.0082
Supporting Reference Compounds
407
E-value
63.6807
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.38
Applicability Domain
0.529
Statistical Significance
0.0022
Supporting Reference Compounds
102
E-value
17.1268
Sphingosine 1-phosphate receptor 1 structureClick to view 3D structureSphingosine 1-phosphate receptor 1P21453HumansPredicted (SEA)
Prediction Confidence Score
0.379
Applicability Domain
0.474
Statistical Significance
0.0019
Supporting Reference Compounds
126
E-value
14.7135
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)
Prediction Confidence Score
0.377
Applicability Domain
0.581
Statistical Significance
0.0039
Supporting Reference Compounds
201
E-value
30.3612
Sphingosine 1-phosphate receptor 3 structureClick to view 3D structureSphingosine 1-phosphate receptor 3Q99500HumansPredicted (SEA)
Prediction Confidence Score
0.376
Applicability Domain
0.474
Statistical Significance
0.0016
Supporting Reference Compounds
59
E-value
12.5337
Sphingosine 1-phosphate receptor 4 structureClick to view 3D structureSphingosine 1-phosphate receptor 4O95977HumansPredicted (SEA)
Prediction Confidence Score
0.375
Applicability Domain
0.474
Statistical Significance
8.30e-04
Supporting Reference Compounds
117
E-value
6.46149
Carbonic anhydrase structureClick to view 3D structureCarbonic anhydraseQ5AJ71Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.374
Applicability Domain
0.429
Statistical Significance
0.0015
Supporting Reference Compounds
68
E-value
11.8331
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.373
Applicability Domain
0.581
Statistical Significance
0.0087
Supporting Reference Compounds
487
E-value
67.8067
Sphingosine 1-phosphate receptor 2 structureClick to view 3D structureSphingosine 1-phosphate receptor 2O95136HumansPredicted (SEA)
Prediction Confidence Score
0.373
Applicability Domain
0.474
Statistical Significance
4.80e-04
Supporting Reference Compounds
79
E-value
3.73676
Substance-K receptor structureClick to view 3D structureSubstance-K receptorP21452HumansPredicted (SEA)
Prediction Confidence Score
0.373
Applicability Domain
0.581
Statistical Significance
0.0062
Supporting Reference Compounds
118
E-value
48.3444
Insulin receptor substrate 1 structureClick to view 3D structureInsulin receptor substrate 1P35568HumansPredicted (SEA)
Prediction Confidence Score
0.367
Applicability Domain
0.46
Statistical Significance
4.00e-05
Supporting Reference Compounds
4
E-value
0.311397
Beta-3 adrenergic receptor structureClick to view 3D structureBeta-3 adrenergic receptorP13945HumansPredicted (SEA)
Prediction Confidence Score
0.366
Applicability Domain
0.581
Statistical Significance
0.002
Supporting Reference Compounds
145
E-value
15.4141
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)
Prediction Confidence Score
0.364
Applicability Domain
0.389
Statistical Significance
0.004
Supporting Reference Compounds
182
E-value
30.984
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.36
Applicability Domain
0.396
Statistical Significance
0.0106
Supporting Reference Compounds
332
E-value
82.9094
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available