Ioversol (CED0007756)

Record Information

Version

1.0

Creation Date

2016-05-22 05:11:39 UTC

Update Date

2026-08-20 00:59:53 UTC

SynCED ID

CED0007756

Secondary Accession Numbers

CHEM018368

Identification

Common Name

Ioversol

Class

Small Molecule

Description

Ioversol is an organic compound with the chemical formula C18H24I3N3O9. Ioversol belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 807.12 g/mol, Ioversol is a heavy molecule. This compound is found in or released from eight recorded sources. Within healthcare, pharmaceuticals, and veterinary products, it is utilized as iodinated X-ray contrast media. Other recorded sources include food preservation in food, food processing, and cookware; soap detergents and non-electric simulated smoking devices in household cleaning and consumer products; and tobacco smoke filters. Additionally, it is associated with electrical and electronic equipment, specifically electrodes, electrically stimulated smoking devices, and conductors or conductive bodies characterised by the conductive materials. Recorded exposure routes for Ioversol include intravenous, intravascular, intra-arterial, and subarachnoid administration.

Contaminant Type

Human Neurotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Optiray	Kegg
Optiray 300	MeSH
Optiray 320	MeSH
N1,N3-Bis(2,3-dihydroxypropyl)-5-[2-hydroxy-N-(2-hydroxyethyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboximidate	Generator

Chemical Formula

C₁₈H₂₄I₃N₃O₉

Average Molecular Mass

807.115 g/mol

Monoisotopic Mass

806.865 g/mol

CAS Registry Number

87771-40-2

IUPAC Name

N1,N3-bis(2,3-dihydroxypropyl)-5-[2-hydroxy-N-(2-hydroxyethyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboxamide

Traditional Name

ioversol

SMILES

OCCN(C(=O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I

InChI Identifier

InChI=1S/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33)

InChI Key

AMDBBAQNWSUWGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Acylaminobenzoic acid or derivatives
2-halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Anilide
Benzamide
Benzoyl
Iodobenzene
Halobenzene
Aryl iodide
Aryl halide
Vinylogous halide
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Alkanolamine
Carboxylic acid derivative
Alcohol
Organohalogen compound
Organoiodide
Organonitrogen compound
Organooxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.04 g/L	ALOGPS
logP	-3	ALOGPS
logP	-2.1	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.72	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	199.89 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	144.58 m³·mol⁻¹	ChemAxon
Polarizability	58.31 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4r-3000001960-6bf87859030e90d08328	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05a6-6000001900-c8ad26402f7249d77187	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0acd-5000019300-14c425653bec71c7540e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0000000960-ce463f9ea34509563fb6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ldr-3600000900-c0c0b25c2ef2f954d04f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00xu-9300008600-99ddc61b3e3417095124	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0000000290-4151c2c9271265ba3b54	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0072-0000002910-db5334d8d357575e2a50	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05ai-4000009800-9195a57a9f49a64217ad	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0000002900-c7040743d4d6316b73af	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0000001900-f234fdfe8da7e08aa83c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gw4-0000019500-59eb69b7ba3bf6dfc890	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
5206.0 Log mg/kg [2900:9300]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000417	X-ray contrast media, iodinated?Iodinated X-ray contrast media are synthetic chemical compounds used to enhance the visibility of internal structures during radiographic imaging procedures.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000482	WWTP influent?WWTP influent refers to the raw wastewater entering a wastewater treatment plant, which can contain a complex mixture of pollutants, including synthetic chemicals.	Wastewater, sanitation & biosolids	PMC12963271
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000559	Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.	Household cleaning & consumer products	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000569	Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.	Household cleaning & consumer products	PubChem
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000643	Headwear?Headwear made from synthetic materials often incorporates chemicals used in the manufacturing and finishing processes, such as dyes, flame retardants, and water repellents.	Textiles, leather & furnishings	PubChem
CEDs000684	Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.	Building & Construction	PubChem
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	Building & Construction	PubChem
CEDs000692	Silica Free Oxide Glass?Silica Free Oxide Glass is a type of glass that is produced using alternative materials to traditional silica-based formulations.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem
CEDs03061	WWTP	Wastewater, sanitation & biosolids	PMC12963271 , PMC12963271

Pathways

2 pathwaysPathway Source: PathBank

Ioversol Metabolism

Ioversol Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Dual specificity mitogen-activated protein kinase kinase 1	Q02750	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.318 Statistical Significance 0.5672 Supporting Reference Compounds 391 E-value 4415.92
Click to view 3D structure	Dual specificity mitogen-activated protein kinase kinase 2	P36507	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.318 Statistical Significance 0.4959 Supporting Reference Compounds 279 E-value 3860.54
Click to view 3D structure	Isoleucine--tRNA ligase, mitochondrial	Q9NSE4	Humans	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.318 Statistical Significance 0.0315 Supporting Reference Compounds 2 E-value 245.225
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.224 Low confidence Statistical Significance 0.8906 Supporting Reference Compounds 861 E-value 6933.02
Click to view 3D structure	Dual specificity mitogen-activated protein kinase kinase 5	Q13163	Humans	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.222 Low confidence Statistical Significance 0.7928 Supporting Reference Compounds 145 E-value 6172.04
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.195 Low confidence Statistical Significance 0.9871 Supporting Reference Compounds 1498 E-value 7684.34
Click to view 3D structure	Prostaglandin F2-alpha receptor	P43118	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.17 Low confidence Statistical Significance 0.1676 Supporting Reference Compounds 1 E-value 1304.91
Click to view 3D structure	Rho-associated protein kinase 2	O75116	Humans	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.18 Low confidence Statistical Significance 0.9691 Supporting Reference Compounds 811 E-value 7544.45
Click to view 3D structure	Rho-associated protein kinase 1	Q13464	Humans	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.18 Low confidence Statistical Significance 0.964 Supporting Reference Compounds 834 E-value 7505.05
Click to view 3D structure	LIM domain kinase 1	P53667	Humans	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.18 Low confidence Statistical Significance 0.9531 Supporting Reference Compounds 565 E-value 7419.96
Click to view 3D structure	G protein-activated inward rectifier potassium channel 1	P48549	Humans	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.169 Low confidence Statistical Significance 0.0148 Supporting Reference Compounds 1 E-value 115.061
Click to view 3D structure	Mitogen-activated protein kinase 10	P53779	Humans	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.18 Low confidence Statistical Significance 0.9313 Supporting Reference Compounds 295 E-value 7250.49
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.2 Low confidence Statistical Significance 0.9388 Supporting Reference Compounds 425 E-value 7308.64
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.222 Low confidence Statistical Significance 0.9755 Supporting Reference Compounds 763 E-value 7594.5
Click to view 3D structure	Prostaglandin F2-alpha receptor	P43088	Humans	Predicted (SEA)	Prediction Confidence Score 0.165 Applicability Domain 0.173 Low confidence Statistical Significance 0.6295 Supporting Reference Compounds 50 E-value 4900.84
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.165 Applicability Domain 0.224 Low confidence Statistical Significance 0.9709 Supporting Reference Compounds 506 E-value 7558.15
Click to view 3D structure	Integrin alpha-2	P17301	Humans	Predicted (SEA)	Prediction Confidence Score 0.164 Applicability Domain 0.164 Low confidence Statistical Significance 0.0967 Supporting Reference Compounds 1 E-value 752.88
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	Prediction Confidence Score 0.164 Applicability Domain 0.2 Low confidence Statistical Significance 0.9519 Supporting Reference Compounds 524 E-value 7410.62
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.163 Applicability Domain 0.176 Low confidence Statistical Significance 0.9818 Supporting Reference Compounds 1103 E-value 7643.55
Click to view 3D structure	Integrin alpha-V	P06756	Humans	Predicted (SEA)	Prediction Confidence Score 0.162 Applicability Domain 0.164 Low confidence Statistical Significance 0.137 Supporting Reference Compounds 2 E-value 1066.92
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.162 Applicability Domain 0.18 Low confidence Statistical Significance 0.9855 Supporting Reference Compounds 1660 E-value 7672.12
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.2 Low confidence Statistical Significance 0.9803 Supporting Reference Compounds 953 E-value 7631.95
Click to view 3D structure	GABA transporter 4	P31650	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.197 Low confidence Statistical Significance 0.2835 Supporting Reference Compounds 21 E-value 2207.41
Click to view 3D structure	Short transient receptor potential channel 4	Q9QUQ5	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.188 Low confidence Statistical Significance 0.8861 Supporting Reference Compounds 128 E-value 6898.45
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.159 Applicability Domain 0.18 Low confidence Statistical Significance 0.9883 Supporting Reference Compounds 1301 E-value 7693.68