1.0 2016-06-03 12:13:23 UTC 2026-03-26 20:22:20 UTC 5-amino-2,4,6-triiodoisophthalic acid SmallMolecule 5-amino-2,4,6-triiodoisophthalic acid belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 556.82 g/mol, 5-amino-2,4,6-triiodoisophthalic acid is a heavy molecule. It has the chemical formula C8H2I3NO4. The compound has been identified in or released from 19 recorded sources across several sectors. In the context of drinking water and water supply, it is found in tap water, bottled water, desalinated water, and general drinking water. It is also present in aquatic systems and sediments, including freshwater, seawater, surface water, and groundwater. Within the sector of wastewater, sanitation, and biosolids, the compound is recorded in mine wastewater, industrial wastewater, wastewater treatment effluent, and unspecified wastewater. Additional sources include irrigation water from agriculture and land management, as well as ballast water and bilge water from marine, shipping, and aquaculture operations. Furthermore, the substance is associated with appliances, HVAC, and refrigerants, specifically water heaters and water coolers. Recorded exposure routes for this compound include touch, oral, and inhalation. PMT C8H2I3NO4 556.822 556.71289 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate 35453-19-1 NC1=C(I)C(C([O-])=O)=C(I)C(C([O-])=O)=C1I InChI=1S/C8H4I3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)/p-2 JEZJSNULLBSYHV-UHFFFAOYSA-L Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives M-phthalic acid and derivatives 1-carboxy-2-haloaromatic compounds 2-halobenzoic acids 4-halobenzoic acids Amino acids Aminobenzoic acids Aniline and substituted anilines Aryl iodides Benzoic acids Benzoyl derivatives Dicarboxylic acids and derivatives Halobenzoic acids Hydrocarbon derivatives Iodobenzenes Organic anions Organic oxides Organoiodides Organooxygen compounds Organopnictogen compounds Primary amines Vinylogous halides 1-carboxy-2-haloaromatic compound 2-halobenzoic acid 2-halobenzoic acid or derivatives 4-halobenzoic acid 4-halobenzoic acid or derivatives Amine Amino acid Amino acid or derivatives Aminobenzoic acid Aminobenzoic acid or derivatives Aniline or substituted anilines Aromatic homomonocyclic compound Aryl halide Aryl iodide Benzoic acid Benzoyl Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Halobenzene Halobenzoic acid Halobenzoic acid or derivatives Hydrocarbon derivative Iodobenzene Meta_phthalic_acid Organic anion Organic nitrogen compound Organic oxide Organic oxygen compound Organohalogen compound Organoiodide Organonitrogen compound Organooxygen compound Organopnictogen compound Primary amine Vinylogous halide Aromatic homomonocyclic compounds Detected and Not Quantified logp 2.60 ALOGPS logs -3.56 ALOGPS solubility 1.62e-01 g/l ALOGPS logp 3.25 ChemAxon pka_strongest_acidic 2.65 ChemAxon pka_strongest_basic 0.34 ChemAxon iupac 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate ChemAxon average_mass 556.822 ChemAxon mono_mass 556.71289 ChemAxon smiles NC1=C(I)C(C([O-])=O)=C(I)C(C([O-])=O)=C1I ChemAxon formula C8H2I3NO4 ChemAxon inchi InChI=1S/C8H4I3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)/p-2 ChemAxon inchikey JEZJSNULLBSYHV-UHFFFAOYSA-L ChemAxon polar_surface_area 106.28 ChemAxon refractivity 107.03 ChemAxon polarizability 31.73 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge -2 ChemAxon formal_charge -2 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f726e51e1a8> 7364867 5691138