5-acetamido-1-n,3-n-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (CED0188576)

Record Information

Version

1.0

Creation Date

2026-08-19 16:32:27 UTC

Update Date

2026-08-19 16:32:27 UTC

SynCED ID

CED0188576

Secondary Accession Numbers

CHEM189420

Identification

Common Name

5-acetamido-1-n,3-n-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

Class

Small Molecule

Description

5-acetamido-1-n,3-n-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It has the chemical formula C16H20I3N3O7. With an average molecular weight of 747.06 g/mol, 5-acetamido-1-n,3-n-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is a heavy molecule. This compound is classified as a benzenoid.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₂₀I₃N₃O₇

Average Molecular Mass

747.060 g/mol

Monoisotopic Mass

746.844 g/mol

CAS Registry Number

31127-80-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C16H20I3N3O7/c1-6(25)22-14-12(18)9(15(28)20-2-7(26)4-23)11(17)10(13(14)19)16(29)21-3-8(27)5-24/h7-8,23-24,26-27H,2-5H2,1H3,(H,20,28)(H,21,29)(H,22,25)

InChI Key

BHCBLTRDEYPMFZ-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

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
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
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	splash10-0002-0000000900-b2a71735f37f329a54cf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052b-0000009800-b707d663950f6b9d5163	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02mj-4000039000-46505c799ae27a2b501f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f6t-0000019700-e6da1179c3bc02b21836	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0i00-1000019100-cff47858bef22e339b13	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0297-4100095000-eb350afca453b4b5c757	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
6490.0 Log mg/kg [3600:12000]	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
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
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
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	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
CEDs000597	Chemosterilants?Chemosterilants are synthetic chemicals designed to induce sterility in target pest populations, thereby controlling their reproduction and mitigating damage to crops.	Agriculture & land management	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000602	Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.	Agriculture & land management	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem
CEDs000604	Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.	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
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000607	Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.	Agriculture & land management	PubChem
CEDs000608	Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.	Agriculture & land management	PubChem
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	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
CEDs000668	Non-PFAS Fire Fighting Foam?Non-PFAS fire fighting foam refers to fire suppression agents that do not contain per- and polyfluoroalkyl substances (PFAS), which are synthetic chemicals known for their water- and grease-resistant properties.	Fire suppression systems & agents	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

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	G protein-activated inward rectifier potassium channel 1	P48549	Humans	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.167 Low confidence Statistical Significance 0.0165 Supporting Reference Compounds 1 E-value 128.763
Click to view 3D structure	Dual specificity mitogen-activated protein kinase kinase 1	Q02750	Humans	Predicted (SEA)	Prediction Confidence Score 0.155 Applicability Domain 0.171 Low confidence Statistical Significance 0.9766 Supporting Reference Compounds 391 E-value 7602.6
Click to view 3D structure	Dual specificity mitogen-activated protein kinase kinase 2	P36507	Humans	Predicted (SEA)	Prediction Confidence Score 0.149 Applicability Domain 0.171 Low confidence Statistical Significance 0.9742 Supporting Reference Compounds 279 E-value 7584.23
Click to view 3D structure	Vitamin D3 receptor	P11473	Humans	Predicted (SEA)	Prediction Confidence Score 0.147 Applicability Domain 0.186 Low confidence Statistical Significance 0.7796 Supporting Reference Compounds 41 E-value 6069.28
Click to view 3D structure	Tyrosine 3-monooxygenase	P04177	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.145 Low confidence Statistical Significance 0.101 Supporting Reference Compounds 1 E-value 785.966
Click to view 3D structure	Asc-type amino acid transporter 1	P63116	Rat	Predicted (SEA)	Prediction Confidence Score 0.143 Applicability Domain 0.143 Low confidence Statistical Significance 0.0085 Supporting Reference Compounds 2 E-value 66.5611
Click to view 3D structure	Ceramide transfer protein	Q9Y5P4	Humans	Predicted (SEA)	Prediction Confidence Score 0.143 Applicability Domain 0.143 Low confidence Statistical Significance 0.2074 Supporting Reference Compounds 1 E-value 1614.75
Click to view 3D structure	Neuraminidase	B4URF0	Influenza A virus	Predicted (SEA)	Prediction Confidence Score 0.142 Applicability Domain 0.159 Low confidence Statistical Significance 0.4982 Supporting Reference Compounds 42 E-value 3878.68
Click to view 3D structure	Beta-2 adrenergic receptor	Q8K4Z4	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.137 Applicability Domain 0.148 Low confidence Statistical Significance 0.7622 Supporting Reference Compounds 48 E-value 5933.75
Click to view 3D structure	Androgen receptor	P19091	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.137 Applicability Domain 0.186 Low confidence Statistical Significance 0.4723 Supporting Reference Compounds 19 E-value 3676.9
Click to view 3D structure	Beta-2 adrenergic receptor	Q28044	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.135 Applicability Domain 0.138 Low confidence Statistical Significance 0.2698 Supporting Reference Compounds 16 E-value 2100.68
Click to view 3D structure	Neuraminidase	P03468	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	Predicted (SEA)	Prediction Confidence Score 0.133 Applicability Domain 0.159 Low confidence Statistical Significance 0.6482 Supporting Reference Compounds 34 E-value 5046.26
Click to view 3D structure	Beta-1 adrenergic receptor	B0FL73	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.133 Applicability Domain 0.148 Low confidence Statistical Significance 0.6933 Supporting Reference Compounds 37 E-value 5397.05
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	Prediction Confidence Score 0.133 Applicability Domain 0.18 Low confidence Statistical Significance 0.9779 Supporting Reference Compounds 146 E-value 7612.95
Click to view 3D structure	Hemagglutinin-neuraminidase	Q06992	Human parainfluenza virus 1	Predicted (SEA)	Prediction Confidence Score 0.133 Applicability Domain 0.159 Low confidence Statistical Significance 0.0412 Supporting Reference Compounds 3 E-value 320.739
Click to view 3D structure	Neuraminidase	A5Z252	Influenza A virus	Predicted (SEA)	Prediction Confidence Score 0.132 Applicability Domain 0.147 Low confidence Statistical Significance 0.5164 Supporting Reference Compounds 18 E-value 4019.9
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.132 Applicability Domain 0.15 Low confidence Statistical Significance 0.9881 Supporting Reference Compounds 192 E-value 7692.36
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.132 Applicability Domain 0.154 Low confidence Statistical Significance 0.9969 Supporting Reference Compounds 1157 E-value 7760.63
Click to view 3D structure	Solute carrier organic anion transporter family member 1C1	Q9ERB5	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.13 Applicability Domain 0.15 Low confidence Statistical Significance 0.1859 Supporting Reference Compounds 3 E-value 1446.98
Click to view 3D structure	GIM-1 protein	Q704V1	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.13 Applicability Domain 0.133 Low confidence Statistical Significance 0.2268 Supporting Reference Compounds 2 E-value 1766.01
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	Prediction Confidence Score 0.129 Applicability Domain 0.154 Low confidence Statistical Significance 0.9976 Supporting Reference Compounds 1158 E-value 7766.63
Click to view 3D structure	Beta-2 adrenergic receptor	P07550	Humans	Predicted (SEA)	Prediction Confidence Score 0.128 Applicability Domain 0.138 Low confidence Statistical Significance 0.9958 Supporting Reference Compounds 258 E-value 7751.91
Click to view 3D structure	Beta-1 adrenergic receptor	P08588	Humans	Predicted (SEA)	Prediction Confidence Score 0.128 Applicability Domain 0.138 Low confidence Statistical Significance 0.9927 Supporting Reference Compounds 180 E-value 7727.94
Click to view 3D structure	Neuraminidase	P03471	Influenza A virus (A/Memphis/1/1971(H3N2))	Predicted (SEA)	Prediction Confidence Score 0.128 Applicability Domain 0.147 Low confidence Statistical Significance 0.4826 Supporting Reference Compounds 13 E-value 3757.31
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	Prediction Confidence Score 0.128 Applicability Domain 0.171 Low confidence Statistical Significance 0.9975 Supporting Reference Compounds 763 E-value 7765.15