Benzoic acid, 3-amino-5-[[(2,3-dihydroxypropyl)amino]carbonyl]-2,4,6-triiodo- (CED0122643)

Record Information
Version1.0
Creation Date2016-06-03 10:32:51 UTC
Update Date2026-08-18 07:59:48 UTC
Accession NumberCHEM043035
Identification
Common NameBenzoic acid, 3-amino-5-[[(2,3-dihydroxypropyl)amino]carbonyl]-2,4,6-triiodo-
ClassSmall Molecule
Description
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.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
3-Amino-5-[(2,3-dihydroxypropyl)-C-hydroxycarbonimidoyl]-2,4,6-triiodobenzoateGenerator
Chemical FormulaC11H11I3N2O5
Average Molecular Mass631.931 g/mol
Monoisotopic Mass631.780 g/mol
CAS Registry Number111453-32-8
IUPAC Name3-amino-5-[(2,3-dihydroxypropyl)-C-hydroxycarbonimidoyl]-2,4,6-triiodobenzoic acid
Traditional Name3-amino-5-[(2,3-dihydroxypropyl)-C-hydroxycarbonimidoyl]-2,4,6-triiodobenzoic acid
SMILESNC1=C(I)C(C(O)=NCC(O)CO)=C(I)C(C(O)=O)=C1I
InChI IdentifierInChI=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)
InChI KeyURFBLIYCWAORDM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHalopyridines
Direct Parent2-halopyridines
Alternative Parents
Substituents
  • 2-halopyridine
  • Aralkylamine
  • Aryl chloride
  • Aryl halide
  • Heteroaromatic compound
  • Secondary aliphatic amine
  • Secondary amine
  • Azacycle
  • Primary amine
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Primary aliphatic amine
  • Amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.31 g/LALOGPS
logP0.94ALOGPS
logP1.82ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)3.07ChemAxon
pKa (Strongest Basic)1.98ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity104.85 m³·mol⁻¹ChemAxon
Polarizability40.53 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03e9-1000039000-978fe47c6049724b5d29Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ox-7000095000-20856ce5fda293520989Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00dj-4000290000-b5b4baf50c3819af6361Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001r-0000098000-12491052f9d5a066a817Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-06si-3100097000-0a3df91c1fb2ace88ba5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ox-9000150000-1b2ed96d976ae1d5582eNot AvailableView Spectrum
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
2825.0Log mg/kg[1600:5000]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 structureAsc-type amino acid transporter 1P63116RatPredicted (SEA)9.57545
Tyrosine 3-monooxygenase structureClick to view 3D structureTyrosine 3-monooxygenaseP04177Rattus norvegicusPredicted (SEA)159.435
Glutamate receptor 1 structureClick to view 3D structureGlutamate receptor 1P42261HumansPredicted (SEA)613.218
Glutamate receptor 3 structureClick to view 3D structureGlutamate receptor 3P19492Rattus norvegicusPredicted (SEA)449.891
Glutamate receptor 1 structureClick to view 3D structureGlutamate receptor 1P19490Rattus norvegicusPredicted (SEA)866.773
Glutamate receptor 2 structureClick to view 3D structureGlutamate receptor 2P42262HumansPredicted (SEA)956.923
Click to view 3D structureGlutamate receptor 4P48058HumansPredicted (SEA)343.938
Click to view 3D structureGlutamate receptor ionotropic, kainate 5Q16478HumansPredicted (SEA)166.052
Glutamate receptor 2 structureClick to view 3D structureGlutamate receptor 2P19491Rattus norvegicusPredicted (SEA)376.245
Dual specificity mitogen-activated protein kinase kinase 2 structureClick to view 3D structureDual specificity mitogen-activated protein kinase kinase 2P36507HumansPredicted (SEA)7167.73
Click to view 3D structureHemagglutinin-neuraminidaseQ06992Human parainfluenza virus 1Predicted (SEA)13.3901
Dual specificity mitogen-activated protein kinase kinase 1 structureClick to view 3D structureDual specificity mitogen-activated protein kinase kinase 1Q02750HumansPredicted (SEA)7379.79
Click to view 3D structureGlutamate receptor 3P42263HumansPredicted (SEA)154.764
Excitatory amino acid transporter 3 structureClick to view 3D structureExcitatory amino acid transporter 3P43005HumansPredicted (SEA)1153.02
Glutamate receptor ionotropic, kainate 1 structureClick to view 3D structureGlutamate receptor ionotropic, kainate 1P22756Rattus norvegicusPredicted (SEA)1066.07
Glutamate receptor 4 structureClick to view 3D structureGlutamate receptor 4P19493Rattus norvegicusPredicted (SEA)365.969
Click to view 3D structureD-aspartate oxidaseQ922Z0Mus musculusPredicted (SEA)154.064
Click to view 3D structureD-aspartate oxidaseD3ZDM7Rattus norvegicusPredicted (SEA)154.064
Glutamate receptor ionotropic, kainate 3 structureClick to view 3D structureGlutamate receptor ionotropic, kainate 3P42264Rattus norvegicusPredicted (SEA)548.37
Click to view 3D structureNeuraminidaseB4URF0Influenza A virusPredicted (SEA)1661.07
Click to view 3D structureMetabotropic glutamate receptor 8P47743Mus musculusPredicted (SEA)35.9663
Click to view 3D structureExcitatory amino acid transporter 3P51907Rattus norvegicusPredicted (SEA)71.6991
Metabotropic glutamate receptor 1 structureClick to view 3D structureMetabotropic glutamate receptor 1P23385Rattus norvegicusPredicted (SEA)4579.32
Glutamate receptor ionotropic, kainate 1 structureClick to view 3D structureGlutamate receptor ionotropic, kainate 1P39086HumansPredicted (SEA)889.739
Kynureninase structureClick to view 3D structureKynureninaseQ16719HumansPredicted (SEA)420.386
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 ID11828334
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References