Sodium 3-(methyl{3-[(tridecafluorohexyl)amino]propyl}amino)propane-1-sulfonate (CED0190428)

Record Information
Version1.0
Creation Date2026-04-06 06:14:16 UTC
Update Date2026-05-21 05:39:21 UTC
Accession NumberCHEM118768
Identification
Common NameSodium 3-(methyl{3-[(tridecafluorohexyl)amino]propyl}amino)propane-1-sulfonate
ClassSmall Molecule
Description
Sodium 3-(methyl{3-[(tridecafluorohexyl)amino]propyl}amino)propane-1-sulfonate belongs to the organosulfonic acids and derivatives, a subclass of organic sulfonic acids and derivatives within the organic compounds. With an average molecular weight of 550.31 g/mol, Sodium 3-(methyl{3-[(tridecafluorohexyl)amino]propyl}amino)propane-1-sulfonate is a heavy molecule. This compound is characterized by the chemical formula C13H16F13N2NaO3S. The substance is found in or released from 13 recorded sources across multiple sectors. In the area of electrical and electronic equipment, it is associated with capacitors, cell phones, printed circuit boards, batteries, wires and cables, and one additional source. Within the textiles, leather and furnishings sector, it is linked to carpets, rugs, and synthetic textiles. Its presence is also noted in food packaging for the food, food processing and cookware sector, and in medical devices for the healthcare, pharmaceuticals and veterinary products sector. Additionally, it is utilized as lubricants within both the energy, oil and gas sector and the industrial manufacturing and chemical processing sector, as well as one other sector. Recorded exposure routes for this compound include oral, inhalation, and touch.
Contaminant Type
  • PFAS
Chemical Structure
SynonymsNot Available
Chemical FormulaC13H16F13N2NaO3S
Average Molecular Mass550.310 g/mol
Monoisotopic Mass550.057 g/mol
CAS Registry Number94492-37-2
IUPAC NameNot Available
Traditional NameNot Available
SMILES[Na+].CN(CCCNC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS([O-])(=O)=O
InChI IdentifierInChI=1S/C13H17F13N2O3S.Na/c1-28(6-3-7-32(29,30)31)5-2-4-27-13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24;/h27H,2-7H2,1H3,(H,29,30,31);/q;+1/p-1
InChI KeyUKHHAWKJZOAOFX-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
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
1772.0Log mg/kg[1000:3200]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
7PesticidesAgriculture & land managementNot Available
120Wires and cablesElectrical & Electronic EquipmentNot Available
121Printed circuit boardsElectrical & Electronic EquipmentNot Available
125BatteriesElectrical & Electronic EquipmentNot Available
130SemiconductorsElectrical & Electronic EquipmentNot Available
138LubricantsEnergy, oil & gasNot Available
147Food packagingFood, food processing & cookwareNot Available
174LubricantsIndustrial manufacturing & chemical processingNot Available
234Medical devicesHealthcare, pharmaceuticals & veterinary productsNot Available
451Carpets and RugsTextiles, leather & furnishingsNot Available
454Synthetic textilesTextiles, leather & furnishingsNot Available
490Personal care & cosmeticsNot Available
492Cell phonesElectrical & Electronic EquipmentNot Available
493CapacitorsElectrical & Electronic EquipmentNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureLiver carboxylesterase B-1Q63010Rattus norvegicusPredicted (SEA)35.8885
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)1929.34
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)6017.12
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)7151.77
Click to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)1138.78
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)6972.57
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)7587.81
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)7074.24
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)6482.89
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)7113.16
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)7438.96
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)7313.23
Inhibitor of nuclear factor kappa-B kinase subunit alpha structureClick to view 3D structureInhibitor of nuclear factor kappa-B kinase subunit alphaO15111HumansPredicted (SEA)7570.99
Inhibitor of nuclear factor kappa-B kinase subunit beta structureClick to view 3D structureInhibitor of nuclear factor kappa-B kinase subunit betaO14920HumansPredicted (SEA)7623.77
Click to view 3D structureCarbonic anhydrase 4Q95323Bos taurusPredicted (SEA)3719.4
Sphingosine 1-phosphate receptor 4 structureClick to view 3D structureSphingosine 1-phosphate receptor 4O95977HumansPredicted (SEA)7055.63
Aurora kinase B structureClick to view 3D structureAurora kinase BQ96GD4HumansPredicted (SEA)7681.54
LIM domain kinase 1 structureClick to view 3D structureLIM domain kinase 1P53667HumansPredicted (SEA)7643.78
Rho-associated protein kinase 1 structureClick to view 3D structureRho-associated protein kinase 1Q13464HumansPredicted (SEA)7685.66
Click to view 3D structureMacrophage scavenger receptor types I and IIP30204Mus musculusPredicted (SEA)1112.54
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)7729.88
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)7713.53
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)7234.53
Aurora kinase A structureClick to view 3D structureAurora kinase AO14965HumansPredicted (SEA)7688.47
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)7736.89
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available