Disodium 5-acetamido-2-[2-(4-isothiocyanato-2-sulphonatophenyl)vinyl]benzenesulphonate (CED0151074)

Record Information
Version1.0
Creation Date2026-04-05 03:12:21 UTC
Update Date2026-04-05 03:12:21 UTC
Accession NumberCHEM091037
Identification
Common NameDisodium 5-acetamido-2-[2-(4-isothiocyanato-2-sulphonatophenyl)vinyl]benzenesulphonate
ClassSmall Molecule
Description
Disodium 5-acetamido-2-[2-(4-isothiocyanato-2-sulphonatophenyl)vinyl]benzenesulphonate is an organic compound with the formula C17H14N2O7S3 and an average molecular weight of 498.45 g/mol. Disodium 5-acetamido-2-[2-(4-isothiocyanato-2-sulphonatophenyl)vinyl]benzenesulphonate belongs to the sulfonated stilbenes, a subclass of stilbenes within the organic compounds. This substance is associated with three recorded sources related to electrical and electronic equipment, specifically amplifiers, television systems, and X-ray tubes.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC17H14N2O7S3
Average Molecular Mass498.450 g/mol
Monoisotopic Mass453.996 g/mol
CAS Registry Number27816-59-7
IUPAC NameNot Available
Traditional NameNot Available
SMILES[Na+].[Na+].CC(=O)NC1=CC(=C(C=CC2=C(C=C(C=C2)N=C=S)S([O-])(=O)=O)C=C1)S([O-])(=O)=O
InChI IdentifierInChI=1/C17H14N2O7S3.2Na/c1-11(20)19-15-7-5-13(17(9-15)29(24,25)26)3-2-12-4-6-14(18-10-27)8-16(12)28(21,22)23;;/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
InChI KeyNPAWAMRXPHRVQY-WTVBWJGASA-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 Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
5206.0Log mg/kg[2900:9300]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
505AmplifiersElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
540X Ray TubesElectrical & Electronic EquipmentNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Lymphotoxin-alpha structureClick to view 3D structureLymphotoxin-alphaP01374HumansPredicted (SEA)0.0778492
Click to view 3D structureMacrophage scavenger receptor types I and IIP30204Mus musculusPredicted (SEA)2.95827
Click to view 3D structureP2Y purinoceptor 6Q15077HumansPredicted (SEA)11.1324
P2X purinoceptor 3 structureClick to view 3D structureP2X purinoceptor 3P56373HumansPredicted (SEA)57.6863
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)679.468
Click to view 3D structureAmine oxidase [flavin-containing] AQ6Q2J0Sus scrofaPredicted (SEA)22.1092
Click to view 3D structureP2X purinoceptor 4P51577Rattus norvegicusPredicted (SEA)36.8227
Click to view 3D structureP2X purinoceptor 2P49653Rattus norvegicusPredicted (SEA)39.236
Click to view 3D structureP2Y purinoceptor 2P41231HumansPredicted (SEA)67.651
P2Y purinoceptor 12 structureClick to view 3D structureP2Y purinoceptor 12Q9H244HumansPredicted (SEA)41.2601
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)577.408
Click to view 3D structureCarbonic anhydrase 4Q95323Bos taurusPredicted (SEA)184.269
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)949.838
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)1124.22
Sentrin-specific protease 7 structureClick to view 3D structureSentrin-specific protease 7Q9BQF6HumansPredicted (SEA)593.133
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)801.458
Click to view 3D structureP2Y purinoceptor 4P51582HumansPredicted (SEA)47.6437
Click to view 3D structureP2Y purinoceptor 6Q63371Rattus norvegicusPredicted (SEA)16.6597
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)448.1
Click to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)117.864
Cell cycle checkpoint protein RAD1 structureClick to view 3D structureCell cycle checkpoint protein RAD1O60671HumansPredicted (SEA)0.700643
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)3890.2
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)1687.3
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)2029.84
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)1066.61
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available