1.0 2016-06-03 12:27:35 UTC 2026-08-23 11:01:51 UTC 2-amino-4,5-dichlorobenzenesulfonic acid, 3,4-Dichloroaniline-6-sulfonic acid SmallMolecule 2-amino-4,5-dichlorobenzenesulfonic acid, 3,4-Dichloroaniline-6-sulfonic acid belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This compound has the chemical formula C6H5Cl2NO3S and an average molecular weight of 242.07 g/mol. The substance has been identified in or released from 19 recorded sources. Within aquatic systems and sediments, it is found in groundwater, surface water, seawater, and freshwater. It is 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 appears in industrial wastewater, mine wastewater, wastewater treatment effluent, and unspecified wastewater. Additionally, the compound is found in agriculture and land management via irrigation water, and in marine, shipping, and aquaculture through ballast water and bilge water. It is also associated with appliances, HVAC, and refrigerants, specifically water heaters and water coolers, as well as two other sectors. Recorded routes of exposure for this compound include inhalation, oral, and touch. PMT C6H5Cl2NO3S 242.07 240.9367196 2-amino-4,5-dichlorobenzene-1-sulfonic acid 2-amino-4,5-dichlorobenzenesulfonic acid 6331-96-0 NC1=C(C=C(Cl)C(Cl)=C1)S(O)(=O)=O InChI=1S/C6H5Cl2NO3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,9H2,(H,10,11,12) AKLDPNVZTZIVFA-UHFFFAOYSA-N Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Aniline and substituted anilines Aryl chlorides Benzenesulfonyl compounds Dichlorobenzenes Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds Organosulfonic acids Primary amines Sulfonyls 1,2-dichlorobenzene 1-sulfo,2-unsubstituted aromatic compound Amine Aniline or substituted anilines Aromatic homomonocyclic compound Aryl chloride Aryl halide Arylsulfonic acid or derivatives Benzenesulfonate Benzenesulfonyl group Chlorobenzene Halobenzene Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfonic acid or derivatives Organochloride Organohalogen compound Organonitrogen compound Organopnictogen compound Organosulfonic acid Organosulfonic acid or derivatives Organosulfur compound Primary amine Sulfonyl Aromatic homomonocyclic compounds Detected and Not Quantified logp 1.8 logp -0.19 ALOGPS logs -2.41 ALOGPS solubility 9.47e-01 g/l ALOGPS logp 1.27 ChemAxon pka_strongest_acidic -4.6 ChemAxon pka_strongest_basic 1.01 ChemAxon iupac 2-amino-4,5-dichlorobenzene-1-sulfonic acid ChemAxon average_mass 242.07 ChemAxon mono_mass 240.9367196 ChemAxon smiles NC1=C(C=C(Cl)C(Cl)=C1)S(O)(=O)=O ChemAxon formula C6H5Cl2NO3S ChemAxon inchi InChI=1S/C6H5Cl2NO3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,9H2,(H,10,11,12) ChemAxon inchikey AKLDPNVZTZIVFA-UHFFFAOYSA-N ChemAxon polar_surface_area 80.39 ChemAxon refractivity 50.99 ChemAxon polarizability 19.99 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f722629bcc0> 73555435 205670