Pyrasulfotole (CED0024704)

Record Information
Version1.0
Creation Date2026-04-05 14:21:48 UTC
Update Date2026-04-05 14:21:48 UTC
Accession NumberCHEM103758
Identification
Common NamePyrasulfotole
ClassSmall Molecule
Description
Pyrasulfotole is an organic compound with the chemical formula $\text{C}_{14}\text{H}_{13}\text{F}_3\text{N}_2\text{O}_4\text{S}$ and an average molecular weight of 362.32 g/mol. Pyrasulfotole belongs to the benzoyl derivatives, a subclass of benzene and substituted derivatives within the organic compounds. The compound has been identified in or released from 19 recorded sources across several sectors. In aquatic systems and sediments, it is found in groundwater, surface water, seawater, and freshwater. It is also present in drinking water and water supply sources, including tap water, bottled water, and desalinated water. Within wastewater, sanitation, and biosolids, the substance appears in industrial wastewater, wastewater treatment effluent, mine wastewater, and unspecified wastewater. Additional sources include appliances, HVAC, and refrigerants, specifically water heaters and water coolers. In the marine, shipping, and aquaculture sector, it is recorded in bilge water and ballast water, while agriculture and land management sources include irrigation water. Two further sectors have also been recorded as sources. Exposure to pyrasulfotole can occur through oral, inhalation, and touch routes.
Contaminant Type
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC14H13F3N2O4S
Average Molecular Mass362.320 g/mol
Monoisotopic Mass362.055 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESCN1N=C(C)C(C(O)C2=C(C=C(C=C2)C(F)(F)F)S(C)(=O)=O)=C1O
InChI IdentifierInChI=1S/C14H13F3N2O4S/c1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23/h4-6,21H,1-3H3
InChI KeyDWSPRBSLSXQIEJ-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
803.0Log mg/kg[450:1400]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structure4-hydroxyphenylpyruvate dioxygenaseO23920Daucus carotaPredicted (SEA)0.155698
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)2599.46
Voltage-dependent N-type calcium channel subunit alpha-1B structureClick to view 3D structureVoltage-dependent N-type calcium channel subunit alpha-1BQ00975HumansPredicted (SEA)28.1036
Nuclear receptor subfamily 1 group I member 2 structureClick to view 3D structureNuclear receptor subfamily 1 group I member 2O75469HumansPredicted (SEA)154.453
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)3628.24
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)4576.21
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)4276.88
Mitogen-activated protein kinase 14 structureClick to view 3D structureMitogen-activated protein kinase 14Q16539HumansPredicted (SEA)3547.04
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)5411.07
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)2229.76
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)5158.99
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)1569.99
Sodium- and chloride-dependent glycine transporter 1 structureClick to view 3D structureSodium- and chloride-dependent glycine transporter 1P48067HumansPredicted (SEA)134.757
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)2115.86
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)2182.35
Click to view 3D structurePotassium channel subfamily T member 1Q6ZPR4Mus musculusPredicted (SEA)57.2192
NACHT, LRR and PYD domains-containing protein 3 structureClick to view 3D structureNACHT, LRR and PYD domains-containing protein 3Q96P20HumansPredicted (SEA)337.632
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial structureClick to view 3D structureSuccinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrialP21912HumansPredicted (SEA)20.63
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)1449.47
Oxysterols receptor LXR-alpha structureClick to view 3D structureOxysterols receptor LXR-alphaQ13133HumansPredicted (SEA)372.431
cGMP-dependent 3',5'-cyclic phosphodiesterase structureClick to view 3D structurecGMP-dependent 3',5'-cyclic phosphodiesteraseO00408HumansPredicted (SEA)556.388
Alpha-2B adrenergic receptor structureClick to view 3D structureAlpha-2B adrenergic receptorP18089HumansPredicted (SEA)1939.61
Receptor-interacting serine/threonine-protein kinase 2 structureClick to view 3D structureReceptor-interacting serine/threonine-protein kinase 2O43353HumansPredicted (SEA)1789.99
Oxysterols receptor LXR-beta structureClick to view 3D structureOxysterols receptor LXR-betaP55055HumansPredicted (SEA)302.756
Click to view 3D structurePotassium channel subfamily T member 1Q9Z258Rattus norvegicusPredicted (SEA)73.7232
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available