Iopodic acid (CED0019175)

Record Information

Version

1.0

Creation Date

2016-06-03 11:16:51 UTC

Update Date

2026-08-18 17:02:55 UTC

SynCED ID

CED0019175

Secondary Accession Numbers

CHEM043795

Identification

Common Name

Iopodic acid

Class

Small Molecule

Description

Iopodic acid belongs to the phenylpropanoic acids, a class of phenylpropanoids and polyketides within the organic compounds. With an average molecular weight of 597.96 g/mol, Iopodic acid is a heavy molecule with the formula C12H13I3N2O2. This compound acts as an antagonist of the protein target Thyroxine 5-deiodinase (DIO3). The substance is found in or released from four recorded sources. Within healthcare, pharmaceuticals, and veterinary products, it is utilized as iodinated X-ray contrast media. It is also associated with electrical and electronic equipment, specifically electrically stimulated smoking devices, as well as household cleaning and consumer products, including perfumes within detergents and soaps and non-electric simulated smoking devices. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Iopodate	Generator
Bilimin	MeSH
Biloptin	MeSH
Calcium iopodate	MeSH
Calcium ipodate	MeSH
Iopodate, calcium	MeSH
Iopodate, sodium	MeSH
Ipodate	MeSH
Ipodate sodium	MeSH
Ipodate, calcium	MeSH
Ipodate, sodium	MeSH
Sodium iopodate	MeSH
Sodium ipodate	MeSH
Sodium, ipodate	MeSH
Solu biloptin	MeSH
Solu-biloptin	MeSH
SoluBiloptin	MeSH
IPODic acid	Generator
3-(3-(Dimethylaminomethylideneamino)-2,4,6-triiodophenyl)propanoic acid	MeSH

Chemical Formula

C₁₂H₁₃I₃N₂O₂

Average Molecular Mass

597.961 g/mol

Monoisotopic Mass

597.811 g/mol

CAS Registry Number

5587-89-3

IUPAC Name

3-(3-{[(dimethylamino)methylidene]amino}-2,4,6-triiodophenyl)propanoic acid

Traditional Name

ipodate sodium

SMILES

CN(C)C=NC1=C(I)C=C(I)C(CCC(O)=O)=C1I

InChI Identifier

InChI=1S/C12H13I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)

InChI Key

YQNFBOJPTAXAKV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Halobenzene
Iodobenzene
Aryl halide
Aryl iodide
Monocyclic benzene moiety
Benzenoid
Amidine
Formamidine
Carboxylic acid amidine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organohalogen compound
Organoiodide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
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	0.0082 g/L	ALOGPS
logP	3.59	ALOGPS
logP	3.4	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	1.99	ChemAxon
pKa (Strongest Basic)	4.16	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.91 m³·mol⁻¹	ChemAxon
Polarizability	40.23 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	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	splash10-0006-5000390000-eccbc114da6d18ce070d	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	splash10-000t-1000090000-1f70749b250f93bc5102	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0uea-1000090000-e2198af69c4a07ee15ed	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-9000200000-8321f45ba85e9f11719a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-3000090000-92c4512b9e18127d54e3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f6t-2000190000-02d2416662951d3eb1eb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ab9-9000010000-b20cc912cfe4a0aa9a30	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0000090000-66e6479980a3e450cf0e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0000090000-ea42f1b0e5815320bdd0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06xt-0000890000-bb30ecb03f89fc384a8d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0000090000-5a8b13d592fa2fa61ddc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0uka-0100290000-1e4756de12c5125ee666	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900110000-3498632b3059142ae37c	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1197.0 Log mg/kg [670:2100]	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
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
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
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	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

Pathways

1 pathwayPathway Source: PathBank

Iopodic acid Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Uracil nucleotide/cysteinyl leukotriene receptor	Q6NS65	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.263 Low confidence Statistical Significance 0.0011 Supporting Reference Compounds 2 E-value 8.48557
Click to view 3D structure	Uracil nucleotide/cysteinyl leukotriene receptor	Q09QM4	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.263 Low confidence Statistical Significance 0.0018 Supporting Reference Compounds 3 E-value 13.7793
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.242 Low confidence Statistical Significance 0.4643 Supporting Reference Compounds 1010 E-value 3614.46
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.242 Low confidence Statistical Significance 0.5492 Supporting Reference Compounds 1660 E-value 4275.17
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.245 Low confidence Statistical Significance 0.1532 Supporting Reference Compounds 192 E-value 1192.49
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.245 Low confidence Statistical Significance 0.1173 Supporting Reference Compounds 127 E-value 913.483
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.245 Low confidence Statistical Significance 0.0863 Supporting Reference Compounds 89 E-value 671.527
Click to view 3D structure	Platelet-derived growth factor receptor beta	P09619	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.242 Low confidence Statistical Significance 0.453 Supporting Reference Compounds 597 E-value 3526.34
Click to view 3D structure	Retinoic acid receptor RXR-alpha	P19793	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.255 Low confidence Statistical Significance 0.0412 Supporting Reference Compounds 82 E-value 320.661
Click to view 3D structure	Free fatty acid receptor 4	Q5NUL3	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.235 Low confidence Statistical Significance 0.0942 Supporting Reference Compounds 63 E-value 733.028
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.235 Low confidence Statistical Significance 0.0783 Supporting Reference Compounds 56 E-value 609.637
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.242 Low confidence Statistical Significance 0.6792 Supporting Reference Compounds 1158 E-value 5287.21
Click to view 3D structure	Oxoeicosanoid receptor 1	Q8TDS5	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.255 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 4 E-value 12.8451
Click to view 3D structure	Lysine-specific demethylase 2A	Q9Y2K7	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.239 Low confidence Statistical Significance 0.0429 Supporting Reference Compounds 35 E-value 333.895
Click to view 3D structure	Thyroid hormone receptor alpha	P10827	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.236 Low confidence Statistical Significance 0.0507 Supporting Reference Compounds 27 E-value 394.696
Click to view 3D structure	Thyroid hormone receptor beta	P10828	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.236 Low confidence Statistical Significance 0.0896 Supporting Reference Compounds 37 E-value 697.295
Click to view 3D structure	Replicative DNA helicase	A0A6L8Q2B7	Bacillus anthracis	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.211 Low confidence Statistical Significance 0.0221 Supporting Reference Compounds 1 E-value 171.813
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.224 Low confidence Statistical Significance 0.2212 Supporting Reference Compounds 197 E-value 1722.41
Click to view 3D structure	Prostaglandin G/H synthase 2	P79208	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.255 Low confidence Statistical Significance 0.0757 Supporting Reference Compounds 50 E-value 589.163
Click to view 3D structure	Histone lysine demethylase PHF8	Q9UPP1	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.239 Low confidence Statistical Significance 0.0025 Supporting Reference Compounds 14 E-value 19.6959
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.24 Low confidence Statistical Significance 0.0133 Supporting Reference Compounds 21 E-value 103.384
Click to view 3D structure	Fatty acid-binding protein, adipocyte	P15090	Humans	Predicted (SEA)	Prediction Confidence Score 0.207 Applicability Domain 0.24 Low confidence Statistical Significance 0.0327 Supporting Reference Compounds 19 E-value 254.256
Click to view 3D structure	Leukotriene B4 receptor 1	Q15722	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.224 Low confidence Statistical Significance 0.0373 Supporting Reference Compounds 18 E-value 290.767
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.242 Low confidence Statistical Significance 0.8397 Supporting Reference Compounds 1274 E-value 6536.77
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.242 Low confidence Statistical Significance 0.8662 Supporting Reference Compounds 1301 E-value 6743.69