1.0 2016-05-19 03:54:23 UTC 2026-08-22 14:02:08 UTC Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]- SmallMolecule 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. PMT 4,4'-bis[6-anilino-[4-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulfonic acid C40H44N12O10S2 916.99 916.274478013 5-({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 5-({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 4404-43-7 [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=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+ CNGYZEMWVAWWOB-VAWYXSNFSA-N Organic compounds Phenylpropanoids and polyketides Stilbenes Sulfonated stilbenes Sulfonated stilbenes 1,3,5-triazines 1-sulfo,2-unsubstituted aromatic compounds Alkanolamines Aniline and substituted anilines Azacyclic compounds Benzenesulfonic acids and derivatives Benzenesulfonyl compounds Dialkylarylamines Heteroaromatic compounds Hydrocarbon derivatives N-aliphatic s-triazines Organic oxides Organopnictogen compounds Organosulfonic acids Primary alcohols Secondary amines Styrenes Sulfonyls 1,3,5-triazine 1-sulfo,2-unsubstituted aromatic compound Alcohol Alkanolamine Amine Amino-1,3,5-triazine Aminotriazine Aniline or substituted anilines Aromatic heteromonocyclic compound Arylsulfonic acid or derivatives Azacycle Benzenesulfonate Benzenesulfonyl group Benzenoid Dialkylarylamine Heteroaromatic compound Hydrocarbon derivative Monocyclic benzene moiety N-aliphatic s-triazine Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfonic acid or derivatives Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfonic acid Organosulfonic acid or derivatives Organosulfur compound Primary alcohol Secondary amine Styrene Sulfonated stilbene Sulfonyl Triazine Aromatic heteromonocyclic compounds Detected and Not Quantified logp 3.5 logp 0.50 ALOGPS logs -4.08 ALOGPS solubility 7.58e-02 g/l ALOGPS logp 2.78 ChemAxon pka_strongest_acidic -2.8 ChemAxon pka_strongest_basic 3.61 ChemAxon iupac 5-({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 ChemAxon average_mass 916.99 ChemAxon mono_mass 916.274478013 ChemAxon 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 ChemAxon formula C40H44N12O10S2 ChemAxon inchi InChI=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+ ChemAxon inchikey CNGYZEMWVAWWOB-VAWYXSNFSA-N ChemAxon polar_surface_area 318.42 ChemAxon refractivity 244.75 ChemAxon polarizability 96.06 ChemAxon rotatable_bond_count 18 ChemAxon acceptor_count 22 ChemAxon donor_count 10 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7225d63a28> 6108780 4812194