[3-[(Ethylimidocarbonyl)amino]propyl]trimethylammonium iodide (CED0125295)

Record Information

Version

1.0

Creation Date

2026-04-05 00:02:01 UTC

Update Date

2026-04-05 00:02:01 UTC

SynCED ID

CED0125295

Secondary Accession Numbers

CHEM085863

Identification

Common Name

[3-[(Ethylimidocarbonyl)amino]propyl]trimethylammonium iodide

Class

Small Molecule

Description

[3-[(Ethylimidocarbonyl)amino]propyl]trimethylammonium iodide belongs to the quaternary ammonium salts, a subclass of organonitrogen compounds within the organic compounds. This organic nitrogen compound has the chemical formula C9H20N3 and an average molecular weight of 297.18 g/mol. It has been identified in one recorded source: food, food processing & cookware, specifically during the preparation of malt.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₂₀N₃

Average Molecular Mass

297.184 g/mol

Monoisotopic Mass

170.166 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

[I-].CCN=C=NCCC[N+](C)(C)C

InChI Identifier

InChI=1/C9H20N3/c1-5-10-9-11-7-6-8-12(2,3)4/h5-8H2,1-4H3/q+1

InChI Key

JHMDMCSGQQLH-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

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
504.0 Log mg/kg [280:900]	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
CEDs000544	Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.	Food, food processing & cookware	PubChem
CEDs000547	Preparation Of Malt?Malt preparation involves the germination and drying of cereal grains, primarily barley, to produce malt for brewing and food products.	Food, food processing & cookware	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
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
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	Sodium- and chloride-dependent creatine transporter 1	P28570	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.194 Low confidence Statistical Significance 0.0018 Supporting Reference Compounds 1 E-value 14.3243
Click to view 3D structure	Phospholipase B	Q9P8P2	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.194 Low confidence Statistical Significance 0.0018 Supporting Reference Compounds 1 E-value 13.8572
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.2 Low confidence Statistical Significance 0.8427 Supporting Reference Compounds 266 E-value 6560.51
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.2 Low confidence Statistical Significance 0.8729 Supporting Reference Compounds 310 E-value 6795.77
Click to view 3D structure	Acetylcholinesterase	P21836	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.36 Statistical Significance 0.4816 Supporting Reference Compounds 58 E-value 3749.45
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.2 Low confidence Statistical Significance 0.9313 Supporting Reference Compounds 385 E-value 7250.02
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.36 Statistical Significance 0.9214 Supporting Reference Compounds 406 E-value 7172.87
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.2 Low confidence Statistical Significance 0.9517 Supporting Reference Compounds 373 E-value 7408.91
Click to view 3D structure	Phospholipase C	P09598	Bacillus cereus	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.167 Low confidence Statistical Significance 0.0765 Supporting Reference Compounds 1 E-value 595.702
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.163 Applicability Domain 0.2 Low confidence Statistical Significance 0.9446 Supporting Reference Compounds 297 E-value 7353.95
Click to view 3D structure	Histamine H3 receptor	Q9Y5N1	Humans	Predicted (SEA)	Prediction Confidence Score 0.152 Applicability Domain 0.36 Statistical Significance 0.9742 Supporting Reference Compounds 294 E-value 7583.76
Click to view 3D structure	Solute carrier family 22 member 2	Q9R0W2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.147 Applicability Domain 0.207 Low confidence Statistical Significance 0.0506 Supporting Reference Compounds 14 E-value 394.306
Click to view 3D structure	Short transient receptor potential channel 4	Q9QUQ5	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.146 Applicability Domain 0.194 Low confidence Statistical Significance 0.9538 Supporting Reference Compounds 128 E-value 7425.18
Click to view 3D structure	Macrophage migration inhibitory factor	P14174	Humans	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.211 Low confidence Statistical Significance 0.6143 Supporting Reference Compounds 36 E-value 4782.59
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	Prediction Confidence Score 0.14 Applicability Domain 0.14 Low confidence Statistical Significance 0.0163 Supporting Reference Compounds 1 E-value 126.894
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.139 Applicability Domain 0.189 Low confidence Statistical Significance 0.9426 Supporting Reference Compounds 109 E-value 7338.07
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.133 Applicability Domain 0.189 Low confidence Statistical Significance 0.9426 Supporting Reference Compounds 98 E-value 7338.38
Click to view 3D structure	N-acylethanolamine-hydrolyzing acid amidase	Q02083	Humans	Predicted (SEA)	Prediction Confidence Score 0.133 Applicability Domain 0.273 Low confidence Statistical Significance 0.6907 Supporting Reference Compounds 15 E-value 5376.73
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	Prediction Confidence Score 0.132 Applicability Domain 0.273 Low confidence Statistical Significance 0.9932 Supporting Reference Compounds 200 E-value 7732.14
Click to view 3D structure	Monoglyceride lipase	Q99685	Humans	Predicted (SEA)	Prediction Confidence Score 0.127 Applicability Domain 0.273 Low confidence Statistical Significance 0.9668 Supporting Reference Compounds 76 E-value 7526.7
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.127 Applicability Domain 0.179 Low confidence Statistical Significance 0.9987 Supporting Reference Compounds 487 E-value 7774.49
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.127 Applicability Domain 0.211 Low confidence Statistical Significance 0.993 Supporting Reference Compounds 201 E-value 7730.58
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 3	Q64518	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.125 Applicability Domain 0.125 Low confidence Statistical Significance 0.1183 Supporting Reference Compounds 1 E-value 921.346
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.125 Applicability Domain 0.179 Low confidence Statistical Significance 0.9985 Supporting Reference Compounds 861 E-value 7773.4
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.124 Applicability Domain 0.206 Low confidence Statistical Significance 0.9985 Supporting Reference Compounds 425 E-value 7773.32