1.0 2016-06-03 11:16:39 UTC 2026-08-18 15:57:42 UTC 3-acetylamino-5-(2-hydroxy-ethylcarbamoyl)-2,4,6-triiodo-benzoate SmallMolecule 3-acetylamino-5-(2-hydroxy-ethylcarbamoyl)-2,4,6-triiodo-benzoate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 643.94 g/mol, 3-acetylamino-5-(2-hydroxy-ethylcarbamoyl)-2,4,6-triiodo-benzoate is a heavy molecule. Its chemical formula is C12H11I3N2O5. This compound is utilized as iodinated X-ray contrast media. It has been found in or released from 22 recorded sources across various sectors. In aquatic systems and sediments, it is present in groundwater, surface water, seawater, and freshwater. It is also detected in drinking water and water supply sources, including tap water, bottled water, and desalinated water. Within the wastewater, sanitation, and biosolids sector, it appears in industrial wastewater, wastewater treatment effluent, mine wastewater, and unspecified wastewater. Additionally, the compound is associated with appliances, HVAC, and refrigerants, specifically in water coolers and water heaters, as well as marine, shipping, and aquaculture sources such as ballast water and bilge water. Five more sectors have also been recorded. Exposure routes for 3-acetylamino-5-(2-hydroxy-ethylcarbamoyl)-2,4,6-triiodo-benzoate include inhalation, oral, and touch. PMT C12H11I3N2O5 643.942 643.78021 3-[(2-hydroxyethyl)-C-hydroxycarbonimidoyl]-5-[(1-hydroxyethylidene)amino]-2,4,6-triiodobenzoic acid ioxitalamic acid 28179-44-4 CC(O)=NC1=C(I)C(C(O)=NCCO)=C(I)C(C(O)=O)=C1I InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) OLAOYPRJVHUHCF-UHFFFAOYSA-N Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Halobenzoic acids 1-carboxy-2-haloaromatic compounds 2-halobenzoic acids 4-halobenzoic acids Alkanolamines Aryl iodides Benzoic acids Benzoyl derivatives Carboximidic acids Hydrocarbon derivatives Iodobenzenes Monocarboxylic acids and derivatives Organic oxides Organoiodides Organopnictogen compounds Primary alcohols Propargyl-type 1,3-dipolar organic compounds Vinylogous halides 1-carboxy-2-haloaromatic compound 2-halobenzoic acid 2-halobenzoic acid or derivatives 4-halobenzoic acid 4-halobenzoic acid or derivatives Alcohol Alkanolamine Aromatic homomonocyclic compound Aryl halide Aryl iodide Benzoic acid Benzoyl Carboximidic acid Carboximidic acid derivative Carboxylic acid Carboxylic acid derivative Halobenzene Halobenzoic acid Hydrocarbon derivative Iodobenzene Monocarboxylic acid or derivatives Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organohalogen compound Organoiodide Organonitrogen compound Organooxygen compound Organopnictogen compound Primary alcohol Propargyl-type 1,3-dipolar organic compound Vinylogous halide Aromatic homomonocyclic compounds acetamides benzoic acids dicarboxylic acid monoamide organoiodine compound Detected and Not Quantified Ioxitalamic acid Drug Metabolism Action Pathway SMP0144985 logp 2.04 logp 1.64 ALOGPS logs -4.09 ALOGPS solubility 5.25e-02 g/l ALOGPS logp 3.23 ChemAxon pka_strongest_acidic 2.87 ChemAxon pka_strongest_basic 1.91 ChemAxon iupac 3-[(2-hydroxyethyl)-C-hydroxycarbonimidoyl]-5-[(1-hydroxyethylidene)amino]-2,4,6-triiodobenzoic acid ChemAxon average_mass 643.942 ChemAxon mono_mass 643.78021 ChemAxon smiles CC(O)=NC1=C(I)C(C(O)=NCCO)=C(I)C(C(O)=O)=C1I ChemAxon formula C12H11I3N2O5 ChemAxon inchi InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) ChemAxon inchikey OLAOYPRJVHUHCF-UHFFFAOYSA-N ChemAxon polar_surface_area 122.71 ChemAxon refractivity 109.81 ChemAxon polarizability 41.94 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7280d00e68> DB13444 34536 31782