Ioxilan (CED0019279)

Record Information

Version

1.0

Creation Date

2016-05-22 06:38:56 UTC

Update Date

2026-08-20 00:59:52 UTC

SynCED ID

CED0019279

Secondary Accession Numbers

CHEM019943

Identification

Common Name

Ioxilan

Class

Small Molecule

Description

Ioxilan is an organic compound with the chemical formula C18H24I3N3O8. Ioxilan belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 791.12 g/mol, Ioxilan is a heavy molecule. This compound is associated with six recorded sources. Within healthcare, pharmaceuticals, and veterinary products, it is utilized as iodinated X-ray contrast media. It is also found in electrical and electronic equipment, specifically in X-ray tubes and conductors or conductive bodies characterized by the conductive materials. Additional sources include food preservation within food, food processing, and cookware, as well as household cleaning and consumer products such as soap detergents and tobacco smoke filters. The recorded exposure route for this substance is intravascular.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Oxilan-300	Kegg
Oxilan	MeSH
5-(N-2,3-dihydroxypropylacetamido)-2,4,6-triiodo-N-(2-Hydroxyethyl)-n'-(2,3-dihydroxypropyl)isophthalamide	MeSH

Chemical Formula

C₁₈H₂₄I₃N₃O₈

Average Molecular Mass

791.116 g/mol

Monoisotopic Mass

790.870 g/mol

CAS Registry Number

107793-72-6

IUPAC Name

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

Traditional Name

ioxilan

SMILES

CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCCO)=C1I

InChI Identifier

InChI=1S/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(31)22-2-3-25)13(19)12(15(16)21)18(32)23-4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32)

InChI Key

UUMLTINZBQPNGF-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
O-haloacetanilide
P-haloacetanilide
Haloacetanilide
Acetanilide
2-halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzamide
Anilide
N-acylethanolamine
Benzoyl
Halobenzene
Iodobenzene
Aryl iodide
Aryl halide
Acetamide
Vinylogous halide
Tertiary carboxylic acid amide
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Alkanolamine
Carboxylic acid derivative
Organohalogen compound
Primary alcohol
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organoiodide
Organonitrogen compound
Organooxygen 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	0.56 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-1.3	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.74	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	179.66 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	142.88 m³·mol⁻¹	ChemAxon
Polarizability	57.05 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 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	splash10-006x-3000000900-7869d9eb674fede77b1d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-070x-6000002900-ba7f0b879866cae93a52	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-006x-9000018300-e320297db0c6d20f3561	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0079-0000000900-792eae1ae2f41d344979	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-007p-5600003900-6686f745fa0b45fd30fd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000f-9200007100-7f2c612f39b6924b578f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0000000900-90016d99b8de94291965	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05gm-0000001900-aa305af9cbf19438941b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ads-3000009600-a8aa95a1eca9ee6e03f6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00ks-0000009600-ba097b1f0927793573b5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002b-0000009700-b835ad76d957fb0b5ecb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000l-0000019000-2ca70ef5dac055680035	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
5268.0 Log mg/kg [3000:9400]	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
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
CEDs000540	X Ray Tubes?X-ray tubes are devices used to produce X-rays for various applications, including medical imaging and industrial inspections.	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
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
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
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
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	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

Pathways

2 pathwaysPathway Source: PathBank

Ioxilan Drug Metabolism Action Pathway

Ioxilan Predicted Metabolism 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 0.219 Applicability Domain 0.3 Statistical Significance 0.4953 Supporting Reference Compounds 391 E-value 3856.11
Click to view 3D structure	Dual specificity mitogen-activated protein kinase kinase 2	P36507	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.3 Statistical Significance 0.424 Supporting Reference Compounds 279 E-value 3301.04
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.229 Low confidence Statistical Significance 0.7545 Supporting Reference Compounds 861 E-value 5873.8
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.218 Low confidence Statistical Significance 0.0154 Supporting Reference Compounds 21 E-value 120.044
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.218 Low confidence Statistical Significance 0.1944 Supporting Reference Compounds 83 E-value 1513.7
Click to view 3D structure	G protein-activated inward rectifier potassium channel 1	P48549	Humans	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.194 Low confidence Statistical Significance 0.0041 Supporting Reference Compounds 1 E-value 31.9182
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.218 Low confidence Statistical Significance 0.7183 Supporting Reference Compounds 200 E-value 5592.3
Click to view 3D structure	Dual specificity mitogen-activated protein kinase kinase 5	Q13163	Humans	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.227 Low confidence Statistical Significance 0.633 Supporting Reference Compounds 145 E-value 4928.25
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.224 Low confidence Statistical Significance 0.8255 Supporting Reference Compounds 425 E-value 6426.3
Click to view 3D structure	Isoleucine--tRNA ligase, mitochondrial	Q9NSE4	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.3 Statistical Significance 0.0412 Supporting Reference Compounds 2 E-value 321.05
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.227 Low confidence Statistical Significance 0.934 Supporting Reference Compounds 763 E-value 7271.12
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.218 Low confidence Statistical Significance 0.6054 Supporting Reference Compounds 104 E-value 4712.91
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	Prediction Confidence Score 0.183 Applicability Domain 0.224 Low confidence Statistical Significance 0.8514 Supporting Reference Compounds 524 E-value 6628.47
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.195 Low confidence Statistical Significance 0.9368 Supporting Reference Compounds 1103 E-value 7292.84
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	Prediction Confidence Score 0.18 Applicability Domain 0.218 Low confidence Statistical Significance 0.7783 Supporting Reference Compounds 175 E-value 6058.77
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.18 Applicability Domain 0.194 Low confidence Statistical Significance 0.9363 Supporting Reference Compounds 953 E-value 7289.41
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.195 Low confidence Statistical Significance 0.8599 Supporting Reference Compounds 541 E-value 6694.02
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.198 Low confidence Statistical Significance 0.9636 Supporting Reference Compounds 1660 E-value 7501.47
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.195 Low confidence Statistical Significance 0.8976 Supporting Reference Compounds 527 E-value 6987.75
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.195 Low confidence Statistical Significance 0.8472 Supporting Reference Compounds 427 E-value 6595.62
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.178 Applicability Domain 0.2 Low confidence Statistical Significance 0.9678 Supporting Reference Compounds 1301 E-value 7534.4
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	Prediction Confidence Score 0.178 Applicability Domain 0.198 Low confidence Statistical Significance 0.9581 Supporting Reference Compounds 1274 E-value 7459.12
Click to view 3D structure	Tyrosine-protein kinase Lyn	P07948	Humans	Predicted (SEA)	Prediction Confidence Score 0.177 Applicability Domain 0.198 Low confidence Statistical Significance 0.936 Supporting Reference Compounds 666 E-value 7287.0
Click to view 3D structure	Tyrosine-protein kinase SYK	P43405	Humans	Predicted (SEA)	Prediction Confidence Score 0.177 Applicability Domain 0.198 Low confidence Statistical Significance 0.9311 Supporting Reference Compounds 625 E-value 7248.62
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.189 Low confidence Statistical Significance 0.8309 Supporting Reference Compounds 472 E-value 6468.41