Disodium 4,4'-diaminostilbene-2,2'-disulphonate (CED0053170)

Record Information
Version1.0
Creation Date2026-04-05 16:20:27 UTC
Update Date2026-04-05 16:20:27 UTC
Accession NumberCHEM104564
Identification
Common NameDisodium 4,4'-diaminostilbene-2,2'-disulphonate
ClassSmall Molecule
Description
Disodium 4,4'-diaminostilbene-2,2'-disulphonate is an organic compound with the chemical formula $\text{C}_{14}\text{H}_{12}\text{N}_2\text{O}_6\text{S}_2$ and an average molecular weight of 414.36 g/mol. Disodium 4,4'-diaminostilbene-2,2'-disulphonate belongs to the sulfonated stilbenes, a subclass of stilbenes within the organic compounds. Within the broader chemical hierarchy, it is classified under the superclass of phenylpropanoids and polyketides. The compound has been identified in or released from 19 recorded sources. These include aquatic systems and sediments, such as seawater, freshwater, groundwater, and surface water. It is also found in drinking water and water supply systems, specifically in tap water, bottled water, desalinated water, and drinking water. In the sector of wastewater, sanitation, and biosolids, it is present in industrial wastewater, mine wastewater, wastewater treatment effluent, and unspecified wastewater. Additionally, it has been detected in appliances, HVAC, and refrigerants, including water heaters and water coolers. Other recorded sources include agriculture and land management via irrigation water, as well as marine, shipping, and aquaculture sources such as bilge water and ballast water, along with two additional sectors. Recorded routes of exposure for this compound include touch, oral, and inhalation.
Contaminant Type
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC14H12N2O6S2
Average Molecular Mass414.360 g/mol
Monoisotopic Mass368.014 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILES[Na+].[Na+].NC1=CC(=C(C=CC2=C(C=C(N)C=C2)S([O-])(=O)=O)C=C1)S([O-])(=O)=O
InChI IdentifierInChI=1S/C14H14N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22)/p-2
InChI KeyREJHVSOVQBJEBF-UHFFFAOYSA-L
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
Click to view 3D structureP2Y purinoceptor 4P51582HumansPredicted (SEA)14.0907
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)341.057
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)449.346
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)311.864
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)136.703
Click to view 3D structureP2Y purinoceptor 2P41231HumansPredicted (SEA)46.7874
Click to view 3D structureCarbonic anhydrase 4Q95323Bos taurusPredicted (SEA)92.0178
Click to view 3D structureDelta carbonic anhydraseQ5U9J1Conticribra weissflogiiPredicted (SEA)42.2721
Click to view 3D structureAGAP002992-PAQ5TU56Anopheles gambiaePredicted (SEA)35.1878
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)170.178
Click to view 3D structureCarbonic anhydraseP40881Methanosarcina thermophilaPredicted (SEA)27.7143
Click to view 3D structure5'-nucleotidaseP21588Rattus norvegicusPredicted (SEA)27.6365
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)509.601
Click to view 3D structureCarbonic anhydrase 13Q9D6N1Mus musculusPredicted (SEA)82.4423
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)287.264
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)158.735
Click to view 3D structureCarbonate dehydrataseB2V8E3Sulfurihydrogenibium sp. (strain YO3AOP1)Predicted (SEA)49.6678
Click to view 3D structureCarbonic anhydraseO24855Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)Predicted (SEA)50.6798
Click to view 3D structureCarbonic anhydraseQ6FTL6Candida glabrata CBS 138Predicted (SEA)86.3348
Click to view 3D structureAlpha carbonic anhydraseB5SU02Stylophora pistillataPredicted (SEA)49.5121
Lymphotoxin-alpha structureClick to view 3D structureLymphotoxin-alphaP01374HumansPredicted (SEA)0.0778492
P2Y purinoceptor 12 structureClick to view 3D structureP2Y purinoceptor 12Q9H244HumansPredicted (SEA)23.1991
Click to view 3D structureP2X purinoceptor 4P51577Rattus norvegicusPredicted (SEA)24.5225
Click to view 3D structureP2X purinoceptor 2P49653Rattus norvegicusPredicted (SEA)28.2593
Click to view 3D structureP2Y purinoceptor 6Q15077HumansPredicted (SEA)13.4679
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available