5-amino-2,4,6-triiodoisophthalic acid (CED0022717)

Record Information
Version1.0
Creation Date2016-06-03 12:13:23 UTC
Update Date2026-03-26 20:22:20 UTC
Accession NumberCHEM044420
Identification
Common Name5-amino-2,4,6-triiodoisophthalic acid
ClassSmall Molecule
Description
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.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
5-Amino-2,4,6-triiodobenzene-1,3-dicarboxylic acidGenerator
Chemical FormulaC8H2I3NO4
Average Molecular Mass556.822 g/mol
Monoisotopic Mass556.713 g/mol
CAS Registry Number35453-19-1
IUPAC Name5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate
Traditional Name5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate
SMILESNC1=C(I)C(C([O-])=O)=C(I)C(C([O-])=O)=C1I
InChI IdentifierInChI=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
InChI KeyJEZJSNULLBSYHV-UHFFFAOYSA-L
Chemical Taxonomy
Description Belongs to the class of organic compounds known as m-phthalic acid and derivatives. These are aromatic compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 2.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentM-phthalic acid and derivatives
Alternative Parents
Substituents
  • Meta_phthalic_acid
  • Halobenzoic acid
  • 4-halobenzoic acid
  • 2-halobenzoic acid
  • Halobenzoic acid or derivatives
  • 4-halobenzoic acid or derivatives
  • 2-halobenzoic acid or derivatives
  • Aminobenzoic acid or derivatives
  • Aminobenzoic acid
  • Benzoic acid
  • Aniline or substituted anilines
  • 1-carboxy-2-haloaromatic compound
  • Benzoyl
  • Iodobenzene
  • Halobenzene
  • Dicarboxylic acid or derivatives
  • Aryl iodide
  • Aryl halide
  • Vinylogous halide
  • Amino acid
  • Amino acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organoiodide
  • Organohalogen compound
  • Amine
  • Organic anion
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP2.6ALOGPS
logP3.25ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)2.65ChemAxon
pKa (Strongest Basic)0.34ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area106.28 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity107.03 m³·mol⁻¹ChemAxon
Polarizability31.73 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2112.0Log mg/kg[1200:3800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureProtein translocase subunit SecA 2Q2FUW6Staphylococcus aureus (strain NCTC 8325)Predicted (SEA)0.233548
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)4693.3
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)5174.09
3-hydroxyanthranilate 3,4-dioxygenase structureClick to view 3D structure3-hydroxyanthranilate 3,4-dioxygenaseP46952HumansPredicted (SEA)44.3741
Click to view 3D structure3-hydroxyanthranilate 3,4-dioxygenaseP46953Rattus norvegicusPredicted (SEA)44.3741
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)5655.36
Click to view 3D structureCarbonic anhydrase 4Q95323Bos taurusPredicted (SEA)1521.8
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)5586.3
Click to view 3D structureBeta-carbonic anhydrase 1P9WPJ7Mycobacterium tuberculosisPredicted (SEA)1538.46
Click to view 3D structureD-aspartate oxidaseQ922Z0Mus musculusPredicted (SEA)133.901
Click to view 3D structureD-aspartate oxidaseD3ZDM7Rattus norvegicusPredicted (SEA)133.901
Click to view 3D structureAstrosclerin-3A6YCJ1Astrosclera willeyanaPredicted (SEA)805.117
Click to view 3D structureCarbonic anhydraseQ6FTL6Candida glabrata CBS 138Predicted (SEA)1607.51
Click to view 3D structureAlpha carbonic anhydraseB5SU02Stylophora pistillataPredicted (SEA)840.927
Click to view 3D structureCarbonic anhydrase 2Q3I4V7Cryptococcus neoformansPredicted (SEA)2985.52
Click to view 3D structureCarbonic anhydraseQ5AJ71Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)Predicted (SEA)2994.55
Click to view 3D structureCarbonic anhydraseC0IX24Stylophora pistillataPredicted (SEA)840.305
Click to view 3D structureTyrosine 3-monooxygenaseP04177Rattus norvegicusPredicted (SEA)316.924
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)6203.8
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)5524.96
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)5387.87
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)5092.35
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)6052.93
Click to view 3D structureCarbonate dehydrataseB2V8E3Sulfurihydrogenibium sp. (strain YO3AOP1)Predicted (SEA)897.134
Click to view 3D structureCarbonic anhydraseO24855Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)Predicted (SEA)1090.36
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID7364867
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References