Iodipamide (CED0016347)

Record Information

Version

1.0

Creation Date

2016-05-22 03:41:56 UTC

Update Date

2026-08-20 04:35:47 UTC

SynCED ID

CED0016347

Secondary Accession Numbers

CHEM016734

Identification

Common Name

Iodipamide

Class

Small Molecule

Description

Iodipamide (C20H14I6N2O6) is a chemical compound used in x-ray contrast media and iodinated pharmaceuticals. Iodipamide belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 1,140 g/mol, Iodipamide is a heavy molecule. This compound is found in or released from three recorded sources: healthcare, pharmaceuticals and veterinary products, electrically stimulated smoking devices, and non-electric simulated smoking devices. Recorded exposure routes include intrauterine and intravenous administration. In terms of biological activity, Iodipamide has one recorded protein target as a binder of albumin (ALB).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,3'-(Adipoyldiimino)bis(2,4,6-triiodobenzoic acid)	ChEBI
Adipiodon	ChEBI
Adipiodona	ChEBI
Adipiodonum	ChEBI
Bilignost	ChEBI
Bilignostum	ChEBI
Biligrafin	ChEBI
Biligrafine	ChEBI
Bilipolinum	ChEBI
Cholografin	ChEBI
Cholospect	ChEBI
Endocistobil	ChEBI
Endographin	ChEBI
Transbilix	ChEBI
Adipiodone	Kegg
3,3'-(Adipoyldiimino)bis(2,4,6-triiodobenzoate)	Generator
3,3'-[(1,6-Dioxohexane-1,6-diyl)diimino]bis(2,4,6-triiodobenzoic acid)	HMDB
IDB	HMDB
Iodipamic acid	HMDB

Chemical Formula

C₂₀H₁₄I₆N₂O₆

Average Molecular Mass

1139.762 g/mol

Monoisotopic Mass

1139.512 g/mol

CAS Registry Number

606-17-7

IUPAC Name

3-{5-[(3-carboxy-2,4,6-triiodophenyl)carbamoyl]pentanamido}-2,4,6-triiodobenzoic acid

Traditional Name

iodipamide

SMILES

OC(=O)C1=C(I)C(NC(=O)CCCCC(=O)NC2=C(I)C=C(I)C(C(O)=O)=C2I)=C(I)C=C1I

InChI Identifier

InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)

InChI Key

FFINMCNLQNTKLU-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
2-halobenzoic acid
4-halobenzoic acid
Halobenzoic acid
Benzoic acid
Anilide
1-carboxy-2-haloaromatic compound
Benzoyl
N-arylamide
Halobenzene
Iodobenzene
Dicarboxylic acid or derivatives
Aryl iodide
Aryl halide
Fatty acyl
Fatty amide
Vinylogous halide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Carboxylic acid derivative
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organohalogen compound
Organoiodide
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	0.0031 g/L	ALOGPS
logP	3.42	ALOGPS
logP	8.25	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	2.03	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.8 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	183.98 m³·mol⁻¹	ChemAxon
Polarizability	69.71 Å³	ChemAxon
Number of Rings	2	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 LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-2900020000-b5a5aa037fa7d817df43	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00tg-1800093000-021cd14ecd426c78058a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zfs-6000190000-ab797bf6191c4bfd4c3f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000l-9700010000-f76a1115bde515a53e50	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01p9-3900082000-899be96e35a30d50367a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-1000190000-4b000454347cb3aa66af	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-d4fd3411cd3835817df6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0900000000-d75e6488bde838e8c58e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-066s-2000491102-1f7d63b3993a839ad99f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-bf652d3be877b9723043	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00mx-9400000002-b23b5cd3f71e6c2ab474	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900110001-f542eee28a08a4f777ee	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
6455.0 Log mg/kg [3600:11000]	Rat	LD50	oral	predicted	Not Available	Not Available
2.0 mmol/kg	Mouse	NOEL	injection	experimental	Not Available	ECOTOX - EPA ORD

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
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
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
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
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
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

Iodipamide Metabolism

Iodipamide Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Histone deacetylase 3	O15379	Humans	Predicted (SEA)	Prediction Confidence Score 0.326 Applicability Domain 0.381 Statistical Significance 0.0176 Supporting Reference Compounds 257 E-value 137.326
Click to view 3D structure	Histone deacetylase 2	Q92769	Humans	Predicted (SEA)	Prediction Confidence Score 0.324 Applicability Domain 0.381 Statistical Significance 0.0226 Supporting Reference Compounds 307 E-value 175.628
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	Prediction Confidence Score 0.321 Applicability Domain 0.381 Statistical Significance 0.0422 Supporting Reference Compounds 497 E-value 328.679
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.318 Applicability Domain 0.381 Statistical Significance 0.0437 Supporting Reference Compounds 553 E-value 339.89
Click to view 3D structure	Histone deacetylase 5	Q9UQL6	Humans	Predicted (SEA)	Prediction Confidence Score 0.315 Applicability Domain 0.381 Statistical Significance 0.013 Supporting Reference Compounds 172 E-value 101.515
Click to view 3D structure	Histone deacetylase 8	Q9BY41	Humans	Predicted (SEA)	Prediction Confidence Score 0.313 Applicability Domain 0.381 Statistical Significance 0.0291 Supporting Reference Compounds 317 E-value 226.853
Click to view 3D structure	Polyamine deacetylase HDAC10	Q969S8	Humans	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.381 Statistical Significance 0.0145 Supporting Reference Compounds 130 E-value 113.115
Click to view 3D structure	Histone deacetylase 4	P56524	Humans	Predicted (SEA)	Prediction Confidence Score 0.296 Applicability Domain 0.381 Statistical Significance 0.0241 Supporting Reference Compounds 185 E-value 187.305
Click to view 3D structure	Histone deacetylase HD2	Q94F81	Zea mays	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.381 Statistical Significance 0.0029 Supporting Reference Compounds 15 E-value 22.8877
Click to view 3D structure	Histone deacetylase 9	Q9UKV0	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.381 Statistical Significance 0.0223 Supporting Reference Compounds 126 E-value 173.993
Click to view 3D structure	Histone deacetylase 8	A5H660	Schistosoma mansoni	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.381 Statistical Significance 0.0083 Supporting Reference Compounds 17 E-value 64.6149
Click to view 3D structure	Histone deacetylase 6	Q99P97	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.278 Low confidence Statistical Significance 0.0114 Supporting Reference Compounds 1 E-value 88.9038
Click to view 3D structure	Histone deacetylase 7	Q8WUI4	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.381 Statistical Significance 0.0318 Supporting Reference Compounds 148 E-value 247.561
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.381 Statistical Significance 0.0385 Supporting Reference Compounds 149 E-value 299.642
Click to view 3D structure	Macrophage scavenger receptor types I and II	P30204	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.268 Low confidence Statistical Significance 0.0029 Supporting Reference Compounds 1 E-value 22.4206
Click to view 3D structure	Leukotriene A-4 hydrolase	P09960	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.381 Statistical Significance 0.026 Supporting Reference Compounds 51 E-value 202.486
Click to view 3D structure	Aryl-hydrocarbon-interacting protein-like 1	Q9NZN9	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.265 Low confidence Statistical Significance 2.80e-04 Supporting Reference Compounds 1 E-value 2.17978
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.381 Statistical Significance 0.3227 Supporting Reference Compounds 1660 E-value 2512.58
Click to view 3D structure	Histone deacetylase	Q7K6A1	Plasmodium falciparum 3D7	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.381 Statistical Significance 0.0025 Supporting Reference Compounds 3 E-value 19.4623
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.381 Statistical Significance 0.3557 Supporting Reference Compounds 1301 E-value 2769.49
Click to view 3D structure	Histone deacetylase 1	Q4QQW4	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.263 Low confidence Statistical Significance 0.0078 Supporting Reference Compounds 5 E-value 60.8781
Click to view 3D structure	Heat shock protein HSP 90-alpha	P07900	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.381 Statistical Significance 0.0275 Supporting Reference Compounds 109 E-value 213.852
Click to view 3D structure	Alkaline ceramidase 2	Q5QJU3	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.245 Low confidence Statistical Significance 0.0112 Supporting Reference Compounds 1 E-value 87.5804
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.381 Statistical Significance 0.5275 Supporting Reference Compounds 1274 E-value 4106.23
Click to view 3D structure	Bromodomain-containing protein 4	O60885	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.381 Statistical Significance 0.1515 Supporting Reference Compounds 237 E-value 1179.65