Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]- (CED0150451)

Record Information
Version1.0
Creation Date2016-05-19 03:54:23 UTC
Update Date2026-08-22 14:02:08 UTC
Accession NumberCHEM012374
Identification
Common NameBenzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]-
ClassSmall Molecule
Description
Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]- belongs to the sulfonated stilbenes, a subclass of stilbenes within the organic compounds. With an average molecular weight of 916.99 g/mol, Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]- is a heavy molecule. It has the chemical formula C40H44N12O10S2. Industrially, this compound is utilized as a dye and a brightener. The compound has been identified in 25 recorded sources across various sectors. In the context of water and aquatic systems, it is found in drinking water, including tap, bottled, and desalinated water, as well as groundwater, surface water, seawater, and freshwater. It is also present in wastewater, sanitation, and biosolids, specifically within industrial wastewater, mine wastewater, wastewater treatment effluent, and unspecified wastewater. Additional sources include electrical and electronic equipment, such as antennas, coils, and video games, as well as appliances, HVAC, and refrigerants, including water heaters and water coolers. It is further recorded in building and construction materials, such as fencing and waterproofing sprays, and five other sectors. Exposure to this compound may occur through inhalation, oral intake, or touch.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
Calcofluor white m2RMeSH
4,4'-Bis((4-anilino-6-(bis(2-hydroxyethyl)amino)-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulfonic acidMeSH
Calcofluor whiteMeSH
Ci fluorescent brightening agent 28MeSH
4,4'-Bis(2-anilino-4-(bis(hydroxyethyl)amino)-S-triazin-6-ylamino)-2,2'-stilbenedisulfonic acidMeSH
C.I. fluorescent brightening agent 28MeSH
Calcofluor white STMeSH
Fluorescent brightener 28 free acidMeSH
Tinopal LPWMeSH
Calcofluor white m 2RMeSH
Chemical FormulaC40H44N12O10S2
Average Molecular Mass916.990 g/mol
Monoisotopic Mass916.274 g/mol
CAS Registry Number4404-43-7
IUPAC Name5-({6-[bis(2-hydroxyethyl)amino]-4-(phenylimino)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene}amino)-2-[(E)-2-[4-({6-[bis(2-hydroxyethyl)amino]-4-(phenylimino)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene}amino)-2-sulfophenyl]ethenyl]benzene-1-sulfonic acid
Traditional Name5-({4-[bis(2-hydroxyethyl)amino]-6-(phenylimino)-1,3-dihydro-1,3,5-triazin-2-ylidene}amino)-2-[(E)-2-[4-({4-[bis(2-hydroxyethyl)amino]-6-(phenylimino)-1,3-dihydro-1,3,5-triazin-2-ylidene}amino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILES[H]\C(=C(\[H])C1=C(C=C(C=C1)N=C1NC(=NC2=CC=CC=C2)N=C(N1)N(CCO)CCO)S(O)(=O)=O)C1=C(C=C(C=C1)N=C1NC(=NC2=CC=CC=C2)N=C(N1)N(CCO)CCO)S(O)(=O)=O
InChI IdentifierInChI=1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b12-11+
InChI KeyCNGYZEMWVAWWOB-VAWYXSNFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassSulfonated stilbenes
Direct ParentSulfonated stilbenes
Alternative Parents
Substituents
  • Sulfonated stilbene
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Styrene
  • Dialkylarylamine
  • Aniline or substituted anilines
  • Amino-1,3,5-triazine
  • Aminotriazine
  • N-aliphatic s-triazine
  • Triazine
  • Monocyclic benzene moiety
  • Benzenoid
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Alkanolamine
  • Secondary amine
  • Azacycle
  • Organoheterocyclic compound
  • Primary alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Amine
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.076 g/LALOGPS
logP0.5ALOGPS
logP2.78ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)-2.8ChemAxon
pKa (Strongest Basic)3.61ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area318.42 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity244.75 m³·mol⁻¹ChemAxon
Polarizability96.06 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0000300089-9b2e14c869b65ee667bcNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0000400091-2f82523f1e9f3b7e4bc9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052s-0040801490-d50c0b94285b67368a33Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-3020001189-c299d203b889dc22eb06Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0giu-3210002091-dfc090eb36342164f47aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f89-9360003740-fa29e33af869d6f13fbeNot AvailableView Spectrum
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
6844.0Log mg/kg[3800:12000]RatLD50oralpredictedNot 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
496FencingBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
564Soap DispensersHousehold cleaning & consumer productsNot Available
598Fertiliser DistributorsAgriculture & land managementNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
641Foam DyeingTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot 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)0.467095
Click to view 3D structureSentrin-specific protease 3Q9H4L4HumansPredicted (SEA)1.40129
Sentrin-specific protease 7 structureClick to view 3D structureSentrin-specific protease 7Q9BQF6HumansPredicted (SEA)812.123
Sentrin-specific protease 2 structureClick to view 3D structureSentrin-specific protease 2Q9HC62HumansPredicted (SEA)46.9431
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)6788.92
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)6778.1
Click to view 3D structureATP phosphoribosyltransferaseP9WMN1Mycobacterium tuberculosisPredicted (SEA)32.1517
Click to view 3D structureNeuropeptide Y receptor type 5O70342Mus musculusPredicted (SEA)156.321
Alpha-(1,6)-fucosyltransferase structureClick to view 3D structureAlpha-(1,6)-fucosyltransferaseQ9BYC5HumansPredicted (SEA)14.48
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)6052.15
Click to view 3D structureEndothelin-converting enzyme 2P0DPD6HumansPredicted (SEA)24.3668
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)7292.29
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)6143.0
P2X purinoceptor 3 structureClick to view 3D structureP2X purinoceptor 3P56373HumansPredicted (SEA)885.535
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)6975.37
Click to view 3D structureInhibitor of growth protein 2Q9H160HumansPredicted (SEA)357.328
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)6198.67
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)7142.98
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)5224.23
Cell cycle checkpoint protein RAD1 structureClick to view 3D structureCell cycle checkpoint protein RAD1O60671HumansPredicted (SEA)2.33548
Tyrosine-protein phosphatase non-receptor type 7 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 7P35236HumansPredicted (SEA)2893.27
Photoreceptor-specific nuclear receptor structureClick to view 3D structurePhotoreceptor-specific nuclear receptorQ9Y5X4HumansPredicted (SEA)3033.47
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)4834.28
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)5314.92
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)4616.38
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 ID6108780
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References