1.0 2016-06-03 12:30:10 UTC 2026-08-23 12:59:54 UTC 3-amino-4-hydroxy-5-nitrobenzenesulphonic acid SmallMolecule 3-amino-4-hydroxy-5-nitrobenzenesulphonic acid belongs to the nitrophenols, a subclass of phenols within the organic compounds. This benzenoid compound has the formula C6H6N2O6S and an average molecular weight of 234.18 g/mol. It has been found in or released from two recorded sources: drinking water (drinking water & water supply) and thin magnetic films (electrical & electronic equipment). The recorded exposure route for this substance is oral. C6H6N2O6S 234.18 233.994657095 3-amino-4-hydroxy-5-nitrobenzene-1-sulfonic acid 3-amino-4-hydroxy-5-nitrobenzenesulfonic acid 96-93-5 NC1=C(O)C(=CC(=C1)S(O)(=O)=O)N(=O)=O InChI=1S/C6H6N2O6S/c7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11/h1-2,9H,7H2,(H,12,13,14) RHPXYZMDLOJTFF-UHFFFAOYSA-N Organic compounds Benzenoids Phenols Nitrophenols Nitrophenols 1-sulfo,2-unsubstituted aromatic compounds Aniline and substituted anilines Benzenesulfonic acids and derivatives Benzenesulfonyl compounds Hydrocarbon derivatives Nitroaromatic compounds Nitrobenzenes Organic oxides Organic oxoazanium compounds Organooxygen compounds Organopnictogen compounds Organosulfonic acids Primary amines Propargyl-type 1,3-dipolar organic compounds Sulfonyls o-Aminophenols 1-sulfo,2-unsubstituted aromatic compound Allyl-type 1,3-dipolar organic compound Amine Aminophenol Aniline or substituted anilines Aromatic homomonocyclic compound Arylsulfonic acid or derivatives Benzenesulfonate Benzenesulfonyl group C-nitro compound Hydrocarbon derivative Monocyclic benzene moiety Nitroaromatic compound Nitrobenzene Nitrophenol O-aminophenol Organic 1,3-dipolar compound Organic nitro compound Organic nitrogen compound Organic oxide Organic oxoazanium Organic oxygen compound Organic sulfonic acid or derivatives Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfonic acid Organosulfonic acid or derivatives Organosulfur compound Primary amine Propargyl-type 1,3-dipolar organic compound Sulfonyl Aromatic homomonocyclic compounds Detected and Not Quantified logp -0.2 logp -1.12 ALOGPS logs -2.54 ALOGPS solubility 6.69e-01 g/l ALOGPS logp -0.27 ChemAxon pka_strongest_acidic -4.2 ChemAxon pka_strongest_basic 1.56 ChemAxon iupac 3-amino-4-hydroxy-5-nitrobenzene-1-sulfonic acid ChemAxon average_mass 234.18 ChemAxon mono_mass 233.994657095 ChemAxon smiles NC1=C(O)C(=CC(=C1)S(O)(=O)=O)N(=O)=O ChemAxon formula C6H6N2O6S ChemAxon inchi InChI=1S/C6H6N2O6S/c7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11/h1-2,9H,7H2,(H,12,13,14) ChemAxon inchikey RHPXYZMDLOJTFF-UHFFFAOYSA-N ChemAxon polar_surface_area 146.44 ChemAxon refractivity 50.69 ChemAxon polarizability 18.92 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3baf0cea80> 3844407 3069847