Iomeprol (CED0007406)

Record Information

Version

1.0

Creation Date

2016-05-22 06:58:07 UTC

Update Date

2026-08-19 20:59:48 UTC

Accession Number

CHEM020271

Identification

Common Name

Iomeprol

Class

Small Molecule

Description

Iomeprol is a compound with the chemical formula C17H22I3N3O8. Iomeprol belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 777.09 g/mol, Iomeprol is a heavy molecule. This substance is found in or released from five recorded sources: healthcare, pharmaceuticals & veterinary products (specifically iodinated X-ray contrast media), drinking water & water supply, electrical & electronic equipment (X Ray Tubes), food, food processing & cookware (food preservation), and household cleaning & consumer products (tobacco smoke filters). Recorded exposure routes for Iomeprol include intravenous, intravascular, intra-arterial, and oral administration.

Contaminant Type

Human Neurotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Iomeprolum	ChEBI
N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(N-methylglycolamido)isophthalamide	ChEBI
Iomeron 300	Kegg
Iomeprol 350	MeSH
Imeron	MeSH
Iomeprol 400	MeSH
Iomeron	MeSH
Iomeprol	MeSH

Chemical Formula

C₁₇H₂₂I₃N₃O₈

Average Molecular Mass

777.089 g/mol

Monoisotopic Mass

776.854 g/mol

CAS Registry Number

78649-41-9

IUPAC Name

N1,N3-bis(2,3-dihydroxypropyl)-5-(2-hydroxy-N-methylacetamido)-2,4,6-triiodobenzene-1,3-dicarboximidic acid

Traditional Name

iomeron

SMILES

CN(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/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)

InChI Key

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organoiodine compound (CHEBI:31710 )
benzenedicarboxamide (CHEBI:31710 )

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	0.16 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	0.19	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	5.65	ChemAxon
pKa (Strongest Basic)	2.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.64 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	139.33 m³·mol⁻¹	ChemAxon
Polarizability	55.19 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 GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4r-0000049400-095b92c1913741b28ec8	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a70-1010087900-3dc75b93e1362296e3f8	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0000910000-c35ce58fc36bb85b484d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0035900000-49c23bf3a3d5d162933d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0292100000-375b1826ba908dc52d29	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0690000000-50134c01bd57ba254445	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00kr-2940000000-a5e43bfc64d945f0572a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0550-1000098800-25479ede47fc75d0ac1c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0000910000-65a46359f46983d35c74	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0035900000-8e28e0e3a2feef5a7170	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0292100000-5a987cc5321ffde2e24a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0690000000-2750b90b0b7508df5468	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-052r-2950000000-b08506fd442ea327e637	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4r-0000049400-0c093cc1d48dbca685c6	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0000910000-31006f049ca44533e465	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4r-0000049400-73f82c76c59388332849	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a70-1010087900-3dc75b93e1362296e3f8	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4r-0000049400-4bbb74f75fe3bfd02e77	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0000910000-55780250fbabae603541	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0550-1000098800-25479ede47fc75d0ac1c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-2000001900-bbbfaf5018f31873d661	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-054o-9000004600-dbdfd6345552eee51eef	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0kdl-5000019100-6d03afd862f297d2c483	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0000001900-353ebfdf079cbf70364d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0573-6100003900-b534ffcf94a0cad810e0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9200008100-38f54de7c9ae4b104d5d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0000000900-b2ca8d29bb1415f09006	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gei-1000007900-95b0ecf04b9433b8a360	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pc0-3000009400-b4fc44d1299b80d2395f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-003r-0000009700-1e511436c6f582522717	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000t-1000009300-9d3f9dfe2b16531524ac	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-3000069100-f6c71e74039859ab500e	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
6511.0	Log mg/kg	[3700:12000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
417	X-ray contrast media, iodinated	Healthcare, pharmaceuticals & veterinary products	Not Available
540	X Ray Tubes	Electrical & Electronic Equipment	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available

Pathways

1 pathway

Iomeprol Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Asc-type amino acid transporter 1	P63116	Rat	Predicted (SEA)	20.63
Click to view 3D structure	G protein-activated inward rectifier potassium channel 1	P48549	Humans	Predicted (SEA)	104.707
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	7684.81
Click to view 3D structure	Ceramide transfer protein	Q9Y5P4	Humans	Predicted (SEA)	727.19
Click to view 3D structure	Dual specificity mitogen-activated protein kinase kinase 1	Q02750	Humans	Predicted (SEA)	7484.35
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	7724.28
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	7617.55
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	7444.95
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P48029	Humans	Predicted (SEA)	28.415
Click to view 3D structure	Cholinesterase	P81908	Equus caballus	Predicted (SEA)	6958.16
Click to view 3D structure	Kappa-type opioid receptor	P41144	Cavia porcellus	Predicted (SEA)	6028.88
Click to view 3D structure	Dual specificity mitogen-activated protein kinase kinase 2	P36507	Humans	Predicted (SEA)	7441.69
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	6881.95
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	7639.42
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	7647.99
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	7627.74
Click to view 3D structure	Programmed cell death 1 ligand 2	Q9WUL5	Mus musculus	Predicted (SEA)	121.133
Click to view 3D structure	Programmed cell death 1 ligand 2	Q9BQ51	Humans	Predicted (SEA)	121.133
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	6991.09
Click to view 3D structure	Cystic fibrosis transmembrane conductance regulator	P34158	Rattus norvegicus	Predicted (SEA)	1068.71
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	7744.6
Click to view 3D structure	Mu-type opioid receptor	P97266	Cavia porcellus	Predicted (SEA)	5863.29
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	7000.75
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	7760.24
Click to view 3D structure	Glutamate receptor 3	P19492	Rattus norvegicus	Predicted (SEA)	1206.74