Tetradecylbenzenesulphonic acid (CED0000174)

Record Information
Version1.0
Creation Date2026-04-05 20:04:45 UTC
Update Date2026-04-05 20:04:45 UTC
SynCED IDCED0000174
Secondary Accession Numbers
  • CHEM108139
Identification
Common NameTetradecylbenzenesulphonic acid
ClassSmall Molecule
Description
Tetradecylbenzenesulphonic acid has the chemical formula C20H34O3S. Tetradecylbenzenesulphonic acid belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is further classified as part of the benzenoids superclass.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-TetradecylbenzenesulfonateGenerator
2-TetradecylbenzenesulphonateGenerator
2-Tetradecylbenzenesulphonic acidGenerator
Chemical FormulaC20H34O3S
Average Molecular MassNot Available
Monoisotopic Mass354.223 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1/C20H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18-20(19)24(21,22)23/h14-15,17-18H,2-13,16H2,1H3,(H,21,22,23)
InChI KeyUNYKBGSYYHWZCB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct ParentBenzenesulfonic acids and derivatives
Alternative Parents
Substituents
  • Benzenesulfonate
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
1860.0 Log mg/kg [1000:3300]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
No Sources linked to this compound
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
0.378
Applicability Domain
0.378
Statistical Significance
5.20e-04
Supporting Reference Compounds
1
E-value
4.04816
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
0.378
Applicability Domain
0.404
Statistical Significance
1.60e-04
Supporting Reference Compounds
3
E-value
1.24559
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)
Prediction Confidence Score
0.354
Applicability Domain
0.41
Statistical Significance
0.0048
Supporting Reference Compounds
182
E-value
37.1341
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)
Prediction Confidence Score
0.326
Applicability Domain
0.463
Statistical Significance
0.0109
Supporting Reference Compounds
215
E-value
85.167
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.323
Applicability Domain
0.463
Statistical Significance
0.008
Supporting Reference Compounds
127
E-value
61.968
Click to view 3D structureAcetylcholinesteraseO42275Electrophorus electricusPredicted (SEA)
Prediction Confidence Score
0.322
Applicability Domain
0.404
Statistical Significance
0.0156
Supporting Reference Compounds
206
E-value
121.289
Troponin C, slow skeletal and cardiac muscles structureClick to view 3D structureTroponin C, slow skeletal and cardiac musclesP63316HumansPredicted (SEA)
Prediction Confidence Score
0.318
Applicability Domain
0.318
Statistical Significance
5.80e-04
Supporting Reference Compounds
2
E-value
4.51525
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.317
Applicability Domain
0.378
Statistical Significance
0.0357
Supporting Reference Compounds
593
E-value
278.311
Trehalose-phosphatase structureClick to view 3D structureTrehalose-phosphataseA8NS89Brugia malayiPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.31
Statistical Significance
3.60e-04
Supporting Reference Compounds
1
E-value
2.80257
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.349
Statistical Significance
9.40e-04
Supporting Reference Compounds
15
E-value
7.31783
Click to view 3D structureAlkaline ceramidase 2Q5QJU3HumansPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.306
Statistical Significance
0.002
Supporting Reference Compounds
1
E-value
15.4141
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.305
Applicability Domain
0.378
Statistical Significance
0.0144
Supporting Reference Compounds
201
E-value
112.103
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
0.304
Applicability Domain
0.304
Statistical Significance
2.70e-04
Supporting Reference Compounds
1
E-value
2.10193
Macrophage scavenger receptor types I and II structureClick to view 3D structureMacrophage scavenger receptor types I and IIP30204Mus musculusPredicted (SEA)
Prediction Confidence Score
0.302
Applicability Domain
0.302
Statistical Significance
9.80e-04
Supporting Reference Compounds
1
E-value
7.62922
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.301
Applicability Domain
0.378
Statistical Significance
0.0392
Supporting Reference Compounds
506
E-value
305.48
Histone acetyltransferase KAT2B structureClick to view 3D structureHistone acetyltransferase KAT2BQ92831HumansPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.463
Statistical Significance
8.60e-04
Supporting Reference Compounds
43
E-value
6.69503
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.315
Statistical Significance
0.0154
Supporting Reference Compounds
175
E-value
119.966
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.296
Applicability Domain
0.378
Statistical Significance
0.0456
Supporting Reference Compounds
487
E-value
355.148
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)
Prediction Confidence Score
0.296
Applicability Domain
0.378
Statistical Significance
0.029
Supporting Reference Compounds
391
E-value
226.152
Substance-K receptor structureClick to view 3D structureSubstance-K receptorP21452HumansPredicted (SEA)
Prediction Confidence Score
0.296
Applicability Domain
0.378
Statistical Significance
0.0276
Supporting Reference Compounds
118
E-value
215.02
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
0.295
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0051
Supporting Reference Compounds
1
E-value
39.3917
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.294
Applicability Domain
0.35
Statistical Significance
0.0113
Supporting Reference Compounds
102
E-value
87.9696
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)
Prediction Confidence Score
0.292
Applicability Domain
0.404
Statistical Significance
0.0524
Supporting Reference Compounds
400
E-value
408.008
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.291
Applicability Domain
0.378
Statistical Significance
0.0459
Supporting Reference Compounds
451
E-value
357.328
Macrophage-expressed gene 1 protein structureClick to view 3D structureMacrophage-expressed gene 1 proteinQ2M385HumansPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.349
Statistical Significance
1.20e-04
Supporting Reference Compounds
5
E-value
0.934191
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 ID13628923
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available