Pergafast 201 (CED0036058)

Record Information
Version1.0
Creation Date2026-03-26 22:31:30 UTC
Update Date2026-08-21 18:27:38 UTC
Accession NumberCHEM056598
Identification
Common NamePergafast 201
ClassSmall Molecule
Description
Pergafast 201 (C21H20N2O6S2) is an organic compound with an average molecular weight of 460.52 g/mol. Pergafast 201 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 20 recorded sources across several sectors. Within aquatic systems and sediments, it is found in groundwater, surface water, seawater, and freshwater. In the context of drinking water and water supply, it is present in drinking water, tap water, bottled water, and desalinated water. It is also recorded in wastewater, sanitation, and biosolids, specifically appearing in industrial wastewater, wastewater treatment effluent, mine wastewater, and unspecified wastewater. Additionally, the compound is found in appliances, HVAC, and refrigerants, including water coolers and water heaters. In the marine, shipping, and aquaculture sector, it is detected in ballast water and bilge water, while agriculture and land management sources include irrigation water. It is also associated with three more sectors. Recorded exposure routes for the compound include inhalation, oral, and touch.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
4-Methyl-N-[[[3-[[(4-methylphenyl)sulphonyl]oxy]phenyl]amino]carbonyl]benzenesulphonamideGenerator
Chemical FormulaC21H20N2O6S2
Average Molecular Mass460.520 g/mol
Monoisotopic Mass460.076 g/mol
CAS Registry Number232938-43-1
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1=CC=CC(OS(=O)(=O)C2=CC=C(C)C=C2)=C1
InChI IdentifierInChI=1S/C21H20N2O6S2/c1-15-6-10-19(11-7-15)30(25,26)23-21(24)22-17-4-3-5-18(14-17)29-31(27,28)20-12-8-16(2)9-13-20/h3-14H,1-2H3,(H2,22,23,24)
InChI KeyHEVGMYPGMWZOBU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct ParentBenzenesulfonate esters
Alternative Parents
Substituents
  • Benzenesulfonate ester
  • P-methylbenzenesulfonate
  • Benzenesulfonamide
  • N-phenylurea
  • Tosyl compound
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • Phenoxy compound
  • Sulfonylurea
  • Toluene
  • Organosulfonic acid ester
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Aminosulfonyl compound
  • Organic nitrogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity ValuesNot 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
494Food contact materialsFood, food processing & cookwareNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)76.2144
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)108.989
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)84.5443
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)95.5988
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)318.559
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)23.744
Click to view 3D structureP2Y purinoceptor 2P41231HumansPredicted (SEA)34.1758
Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 structureClick to view 3D structureEctonucleotide pyrophosphatase/phosphodiesterase family member 3O14638HumansPredicted (SEA)2.49118
Click to view 3D structureRas-related C3 botulinum toxin substrate 1P63001Mus musculusPredicted (SEA)5.52729
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 structureClick to view 3D structureEctonucleotide pyrophosphatase/phosphodiesterase family member 1P22413HumansPredicted (SEA)26.0795
Click to view 3D structureCarbonic anhydraseQ6FTL6Candida glabrata CBS 138Predicted (SEA)42.4278
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)873.001
NACHT, LRR and PYD domains-containing protein 3 structureClick to view 3D structureNACHT, LRR and PYD domains-containing protein 3Q96P20HumansPredicted (SEA)6.07224
Click to view 3D structureTransient receptor potential cation channel subfamily M member 1Q2TV84Mus musculusPredicted (SEA)25.0674
Click to view 3D structureAcetolactate synthaseQ8S3J0Bromus tectorumPredicted (SEA)2.17978
Click to view 3D structureBeta-carbonic anhydrase 1P9WPJ7Mycobacterium tuberculosisPredicted (SEA)46.6317
Click to view 3D structurePROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)P96878Mycobacterium tuberculosisPredicted (SEA)42.35
Click to view 3D structureProstaglandin E receptor 4Q9TU16Canis lupus familiarisPredicted (SEA)1.24559
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)14.0129
Sentrin-specific protease 8 structureClick to view 3D structureSentrin-specific protease 8Q96LD8HumansPredicted (SEA)19.3845
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)626.686
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)645.292
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)204.51
Potassium channel subfamily K member 3 structureClick to view 3D structurePotassium channel subfamily K member 3O14649HumansPredicted (SEA)48.4222
Uracil nucleotide/cysteinyl leukotriene receptor structureClick to view 3D structureUracil nucleotide/cysteinyl leukotriene receptorQ13304HumansPredicted (SEA)1.63483
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 ID22035425
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References