Methanesulfinic acid, aminoimino- (CED0177335)

Record Information
Version1.0
Creation Date2016-05-19 03:25:46 UTC
Update Date2026-08-26 00:16:31 UTC
Accession NumberCHEM010639
Identification
Common NameMethanesulfinic acid, aminoimino-
ClassSmall Molecule
Description
Methanesulfinic acid, aminoimino- is an organic compound with the chemical formula CH4N2O2S and an average molecular weight of 108.12 g/mol. Methanesulfinic acid, aminoimino- belongs to the sulfinic acids, a subclass of sulfinic acids and derivatives within the organic compounds. Industrially, the compound serves as a reducing agent. This substance has been identified in 22 recorded sources. Within aquatic systems and sediments, it is found in seawater, freshwater, surface water, and groundwater. It is also 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 recorded in unspecified wastewater, mine wastewater, industrial wastewater, and wastewater treatment effluent. Additionally, the compound is found in marine, shipping, and aquaculture environments, specifically in bilge water and ballast water. It is also associated with electrical and electronic equipment, such as relays and electric switches, as well as HVAC and appliance systems, including water heaters and water coolers, among four other sectors. Recorded exposure routes for this compound include oral, inhalation, and touch.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
CarbamimidoylsulfinateGenerator
CarbamimidoylsulphinateGenerator
Carbamimidoylsulphinic acidGenerator
Thiourea dioxideMeSH
Chemical FormulaCH4N2O2S
Average Molecular Mass108.120 g/mol
Monoisotopic Mass107.999 g/mol
CAS Registry Number1758-73-2
IUPAC Namecarbamimidoylsulfinic acid
Traditional Namethiourea dioxide
SMILESNC(=N)S(O)=O
InChI IdentifierInChI=1S/CH4N2O2S/c2-1(3)6(4)5/h(H3,2,3)(H,4,5)
InChI KeyFYOWZTWVYZOZSI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfinic acids. Sulfinic acids are compounds containing a sulfinic acid functional group, with the general structure RS(=O)OH (R = organyl, not H).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassSulfinic acids and derivatives
Sub ClassSulfinic acids
Direct ParentSulfinic acids
Alternative Parents
Substituents
  • Sulfinic acid
  • Carboximidamide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Imine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Properties
PropertyValueSource
Water Solubility15.7 g/LALOGPS
logP-0.8ALOGPS
logP-0.97ChemAxon
logS-0.84ALOGPS
pKa (Strongest Acidic)-5.6ChemAxon
pKa (Strongest Basic)11.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area87.17 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.4 m³·mol⁻¹ChemAxon
Polarizability8.58 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-2900000000-2928bc76c07aac5136a1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9400000000-98bba96ca39e88337c3cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-c2b8251202552501a41bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9000000000-a4ceb4aeac5f8e67d0bfNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9000000000-ce0f3df40f65ad4c52e4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9000000000-4b39024367ca9eafe4aaNot AvailableView Spectrum
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
233BrushesPersonal care & cosmeticsNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
531RelaysElectrical & Electronic EquipmentNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
641Foam DyeingTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P48029HumansPredicted (SEA)1.55698
Isopentenyl-diphosphate Delta-isomerase structureClick to view 3D structureIsopentenyl-diphosphate Delta-isomeraseQ46822Escherichia coli (strain K12)Predicted (SEA)8.01847
Click to view 3D structureDeoxyhypusine synthaseQ9GSW0Plasmodium falciparumPredicted (SEA)35.8106
Nitric oxide synthase, inducible structureClick to view 3D structureNitric oxide synthase, inducibleP35228HumansPredicted (SEA)1161.98
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)6578.73
Urokinase-type plasminogen activator structureClick to view 3D structureUrokinase-type plasminogen activatorP00749HumansPredicted (SEA)5494.83
Click to view 3D structureAcrosinP08001Sus scrofaPredicted (SEA)251.998
Click to view 3D structureSerine protease 1P00760Bos taurusPredicted (SEA)3955.91
Coagulation factor X structureClick to view 3D structureCoagulation factor XP00742HumansPredicted (SEA)6938.86
Click to view 3D structureNitric oxide synthase, inducibleP29477Mus musculusPredicted (SEA)3627.93
Suppressor of tumorigenicity 14 protein structureClick to view 3D structureSuppressor of tumorigenicity 14 proteinQ9Y5Y6HumansPredicted (SEA)5020.57
Click to view 3D structureDeoxyhypusine synthaseQ6AY53Rattus norvegicusPredicted (SEA)36.4334
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)7666.2
Serine protease 1 structureClick to view 3D structureSerine protease 1P07477HumansPredicted (SEA)6543.69
Solute carrier family 22 member 3 structureClick to view 3D structureSolute carrier family 22 member 3O75751HumansPredicted (SEA)781.84
Diamine acetyltransferase 1 structureClick to view 3D structureDiamine acetyltransferase 1P21673HumansPredicted (SEA)96.533
Click to view 3D structureNitric oxide synthase 1P29476Rattus norvegicusPredicted (SEA)3606.13
Nitric oxide synthase 1 structureClick to view 3D structureNitric oxide synthase 1P29475HumansPredicted (SEA)5089.94
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)7423.7
Click to view 3D structurePolyamine oxidase 1O64411Zea maysPredicted (SEA)47.7994
Plasminogen structureClick to view 3D structurePlasminogenP00747HumansPredicted (SEA)7129.82
Click to view 3D structureCoagulation factor XP00743Bos taurusPredicted (SEA)5058.72
Click to view 3D structureSodium/hydrogen exchanger 2P50482Oryctolagus cuniculusPredicted (SEA)149.938
Transmembrane protease serine 2 structureClick to view 3D structureTransmembrane protease serine 2O15393HumansPredicted (SEA)3811.42
Protein S100-B structureClick to view 3D structureProtein S100-BP04271HumansPredicted (SEA)493.72
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 ID61274
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDECMDB20316
References
Synthesis ReferenceNot Available
MSDSNot Available
General References