1.0 2016-06-03 10:32:51 UTC 2026-08-18 07:59:48 UTC Benzoic acid, 3-amino-5-[[(2,3-dihydroxypropyl)amino]carbonyl]-2,4,6-triiodo- SmallMolecule Benzoic acid, 3-amino-5-[[(2,3-dihydroxypropyl)amino]carbonyl]-2,4,6-triiodo- belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 631.93 g/mol, Benzoic acid, 3-amino-5-[[(2,3-dihydroxypropyl)amino]carbonyl]-2,4,6-triiodo- is a heavy molecule. Its chemical formula is C11H11I3N2O5. This compound has been found in or released from 19 recorded sources. These include drinking water and water supply sources such as tap water, bottled water, desalinated water, and general drinking water. It is also present in aquatic systems and sediments, specifically in seawater, freshwater, groundwater, and surface water. In the sector of wastewater, sanitation, and biosolids, it is recorded in industrial wastewater, mine wastewater, unspecified wastewater, and wastewater treatment effluent. Additionally, the compound is associated with appliances, HVAC, and refrigerants, specifically water heaters and water coolers. Other recorded sources include irrigation water from agriculture and land management, as well as bilge water and ballast water from marine, shipping, and aquaculture operations, along with two other sectors. Recorded exposure routes for this substance include touch, inhalation, and oral exposure. PMT C11H11I3N2O5 631.931 631.78021 3-amino-5-[(2,3-dihydroxypropyl)-C-hydroxycarbonimidoyl]-2,4,6-triiodobenzoic acid 3-amino-5-[(2,3-dihydroxypropyl)-C-hydroxycarbonimidoyl]-2,4,6-triiodobenzoic acid 111453-32-8 NC1=C(I)C(C(O)=NCC(O)CO)=C(I)C(C(O)=O)=C1I InChI=1S/C11H11I3N2O5/c12-6-4(10(19)16-1-3(18)2-17)7(13)9(15)8(14)5(6)11(20)21/h3,17-18H,1-2,15H2,(H,16,19)(H,20,21) URFBLIYCWAORDM-UHFFFAOYSA-N Organic compounds Organoheterocyclic compounds Pyridines and derivatives Halopyridines 2-halopyridines Aralkylamines Aryl chlorides Azacyclic compounds Dialkylamines Heteroaromatic compounds Hydrocarbon derivatives Monoalkylamines Organochlorides Organopnictogen compounds 2-halopyridine Amine Aralkylamine Aromatic heteromonocyclic compound Aryl chloride Aryl halide Azacycle Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organochloride Organohalogen compound Organonitrogen compound Organopnictogen compound Primary aliphatic amine Primary amine Secondary aliphatic amine Secondary amine Aromatic heteromonocyclic compounds Detected and Not Quantified logp 0.7 logp 0.94 ALOGPS logs -3.31 ALOGPS solubility 3.11e-01 g/l ALOGPS logp 1.82 ChemAxon pka_strongest_acidic 3.07 ChemAxon pka_strongest_basic 1.98 ChemAxon iupac 3-amino-5-[(2,3-dihydroxypropyl)-C-hydroxycarbonimidoyl]-2,4,6-triiodobenzoic acid ChemAxon average_mass 631.931 ChemAxon mono_mass 631.78021 ChemAxon smiles NC1=C(I)C(C(O)=NCC(O)CO)=C(I)C(C(O)=O)=C1I ChemAxon formula C11H11I3N2O5 ChemAxon inchi InChI=1S/C11H11I3N2O5/c12-6-4(10(19)16-1-3(18)2-17)7(13)9(15)8(14)5(6)11(20)21/h3,17-18H,1-2,15H2,(H,16,19)(H,20,21) ChemAxon inchikey URFBLIYCWAORDM-UHFFFAOYSA-N ChemAxon polar_surface_area 136.37 ChemAxon refractivity 104.85 ChemAxon polarizability 40.53 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7227c72e50> 11828334 10002982