Tridecan-1-yl benzenesulphonate (CED0154856)

Record Information
Version1.0
Creation Date2026-04-04 23:28:10 UTC
Update Date2026-04-04 23:28:10 UTC
Accession NumberCHEM084901
Identification
Common NameTridecan-1-yl benzenesulphonate
ClassSmall Molecule
Description
Tridecan-1-yl benzenesulphonate (C19H32O3S) is an organic compound categorized as a benzenoid. Tridecan-1-yl benzenesulphonate belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This substance has been identified in or released from two recorded sources, specifically household cleaning and consumer products such as soap dispensers and pipe accessories.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC19H32O3S
Average Molecular MassNot Available
Monoisotopic Mass340.207 g/mol
CAS Registry Number25474-61-7
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1/C19H32O3S/c1-2-3-4-5-6-7-8-9-10-11-15-18-22-23(20,21)19-16-13-12-14-17-19/h12-14,16-17H,2-11,15,18H2,1H3
InChI KeyKRTNITDCKAVIFI-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
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2792.0Log mg/kg[1600:5000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
564Soap DispensersHousehold cleaning & consumer productsNot Available
602MolluscicidesAgriculture & land managementNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)4.28171
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)177.73
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)167.609
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)146.746
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)113.115
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)81.3524
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)182.634
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)33.0081
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)33.0081
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)207.001
Click to view 3D structureAlkaline ceramidase 2Q5QJU3HumansPredicted (SEA)12.6116
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)83.9215
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)212.918
26S proteasome non-ATPase regulatory subunit 10 structureClick to view 3D structure26S proteasome non-ATPase regulatory subunit 10O75832HumansPredicted (SEA)3.42537
Sphingosine 1-phosphate receptor 2 structureClick to view 3D structureSphingosine 1-phosphate receptor 2O95136HumansPredicted (SEA)21.8756
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)82.7537
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)139.039
Diacylglycerol acyltransferase/mycolyltransferase Ag85C structureClick to view 3D structureDiacylglycerol acyltransferase/mycolyltransferase Ag85CP9WQN9Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)2.41333
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)132.733
Phospholipase C structureClick to view 3D structurePhospholipase CP09598Bacillus cereusPredicted (SEA)2.95827
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)128.918
Click to view 3D structurePeptide deformylaseQ9JN24Escherichia coliPredicted (SEA)6.15009
Matrilysin structureClick to view 3D structureMatrilysinP09237HumansPredicted (SEA)216.81
Ceramide transfer protein structureClick to view 3D structureCeramide transfer proteinQ9Y5P4HumansPredicted (SEA)13.1565
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)127.595
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available