Sodium 2-methyl-2-[(1-oxoallyl)amino]propanesulphonate (CED0127804)

Record Information
Version1.0
Creation Date2026-04-05 16:19:34 UTC
Update Date2026-04-05 16:19:34 UTC
Accession NumberCHEM104556
Identification
Common NameSodium 2-methyl-2-[(1-oxoallyl)amino]propanesulphonate
ClassSmall Molecule
Description
Sodium 2-methyl-2-[(1-oxoallyl)amino]propanesulphonate is a chemical compound with the formula C7H12NO4S. Sodium 2-methyl-2-[(1-oxoallyl)amino]propanesulphonate belongs to the organosulfonic acids and derivatives, a subclass of organic sulfonic acids and derivatives within the organic compounds. This substance has been identified in or released from 19 recorded sources across several sectors. Within aquatic systems and sediments, it is found in groundwater, surface water, seawater, and freshwater. It is present in drinking water and water supply sources, including tap water, bottled water, desalinated water, and drinking water. In the sector of wastewater, sanitation, and biosolids, it is detected in industrial wastewater, mine wastewater, unspecified wastewater, and wastewater treatment effluent. Additionally, it is associated with appliances, HVAC, and refrigerants, specifically within water heaters and water coolers. The compound is also recorded in marine, shipping, and aquaculture sources, such as bilge water and ballast water, as well as in agriculture and land management through irrigation water, among two other sectors. Recorded routes of exposure for this compound include oral, inhalation, and touch.
Contaminant Type
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC7H12NO4S
Average Molecular MassNot Available
Monoisotopic Mass206.049 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILES[Na+].CC(C)(CS([O-])(=O)=O)NC(=O)C=C
InChI IdentifierInChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)/p-1
InChI KeyXHZPRMZZQOIPDS-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 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
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Macrophage scavenger receptor types I and II structureClick to view 3D structureMacrophage scavenger receptor types I and IIP30204Mus musculusPredicted (SEA)57.0635
Protein-glutamine gamma-glutamyltransferase 2 structureClick to view 3D structureProtein-glutamine gamma-glutamyltransferase 2P21980HumansPredicted (SEA)202.408
Protein-glutamine gamma-glutamyltransferase K structureClick to view 3D structureProtein-glutamine gamma-glutamyltransferase KP22735HumansPredicted (SEA)124.403
Click to view 3D structureProtein-glutamine gamma-glutamyltransferase 2P21981Mus musculusPredicted (SEA)27.0915
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 structureClick to view 3D structureCarboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1Q9GZU7HumansPredicted (SEA)1787.42
Click to view 3D structureExcitatory amino acid transporter 3P51907Rattus norvegicusPredicted (SEA)7.62922
DNA (cytosine-5)-methyltransferase 1 structureClick to view 3D structureDNA (cytosine-5)-methyltransferase 1P26358HumansPredicted (SEA)1866.9
Beta-adrenergic receptor kinase 1 structureClick to view 3D structureBeta-adrenergic receptor kinase 1P25098HumansPredicted (SEA)1950.75
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)4142.28
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)4735.18
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)4065.52
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)4318.84
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)4233.91
Coagulation factor XIII A chain structureClick to view 3D structureCoagulation factor XIII A chainP00488HumansPredicted (SEA)161.381
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)4318.14
Tyrosine-protein phosphatase non-receptor type 22 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 22Q9Y2R2HumansPredicted (SEA)1490.35
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)4290.74
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)7195.06
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)4866.67
Apoptotic protease-activating factor 1 structureClick to view 3D structureApoptotic protease-activating factor 1O14727HumansPredicted (SEA)2611.84
Matrix metalloproteinase-14 structureClick to view 3D structureMatrix metalloproteinase-14P50281HumansPredicted (SEA)4319.54
Stromelysin-1 structureClick to view 3D structureStromelysin-1P08254HumansPredicted (SEA)4601.82
Tyrosine-protein kinase BTK structureClick to view 3D structureTyrosine-protein kinase BTKQ06187HumansPredicted (SEA)7036.32
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)4160.11
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)4503.89
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available