Vecuronium (CED0003484)

Record Information

Version

1.0

Creation Date

2026-03-31 17:08:00 UTC

Update Date

2026-08-22 11:37:12 UTC

SynCED ID

CED0003484

Secondary Accession Numbers

CHEM057128

Identification

Common Name

Vecuronium

Class

Small Molecule

Description

Vecuronium belongs to the steroid esters, a subclass of steroids and steroid derivatives within the organic compounds. With an average molecular weight of 557.84 g/mol, Vecuronium is a heavy molecule with the chemical formula C34H57N2O4. It is classified within the superclass of lipids and lipid-like molecules. The compound is found in or released from four recorded sources, including muscle relaxants in healthcare, pharmaceuticals, and veterinary products, as well as electrically stimulated smoking devices and household cleaning and consumer products such as cigarettes, cigars, and other smoking requisites. The recorded exposure route for this substance is intravenous. In terms of biological activity, Vecuronium acts as an antagonist of the neuronal acetylcholine receptor subunit alpha-2 (CHRNA2), which is its single recorded protein target.

Contaminant Type

Human Neurotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₄H₅₇N₂O₄

Average Molecular Mass

557.839 g/mol

Monoisotopic Mass

557.432 g/mol

CAS Registry Number

86029-43-8

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1

InChI Identifier

InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1

InChI Key

BGSZAXLLHYERSY-XQIGCQGXSA-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	splash10-00e9-0409810000-c6ede98a06a42a5e53f0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0000090000-30783b30128b3c20c2ae	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0000090000-cd687d0e7ce4ae357aff	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0101090000-89eda364a0ed6638a666	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0pb9-1809120000-c2bee4083e6bf7f417b3	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0zfr-2904000000-2c0dfbec678d7b580771	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052b-0000690000-c7a9ef7836f46e2e3f5d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0592-0112930000-6cfd7dbe2c4519a1640d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0r6u-0214900000-1ac0fa6348e88c6aca4a	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
261.0 Log mg/kg [150:460]	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
Neuromuscular Blockade	Not Available	Not Available	Not Available	PMC8192987

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
CEDs000365	Muscle relaxants?Muscle relaxants are synthetic chemicals primarily used to alleviate muscle spasms and discomfort by acting on the central nervous system or peripheral neuromuscular junctions.	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
CEDs000556	Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.	Household cleaning & consumer products	PubChem
CEDs000560	Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.	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
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
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
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000617	Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	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

Pathways

1 pathwayPathway Source: PathBank

Vecuronium Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Solute carrier family 22 member 2	O15244	Humans	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.983 Statistical Significance 1.60e-04 Supporting Reference Compounds 32 E-value 1.24559
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	Prediction Confidence Score 0.296 Applicability Domain 0.304 Statistical Significance 0.0058 Supporting Reference Compounds 54 E-value 44.8412
Click to view 3D structure	Multidrug and toxin extrusion protein 1	Q96FL8	Humans	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.983 Statistical Significance 2.20e-04 Supporting Reference Compounds 35 E-value 1.71268
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.304 Statistical Significance 0.0034 Supporting Reference Compounds 33 E-value 26.313
Click to view 3D structure	Eukaryotic initiation factor 4A-I	P60843	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.297 Low confidence Statistical Significance 5.00e-05 Supporting Reference Compounds 2 E-value 0.389246
Click to view 3D structure	Cycloartenol-C-24-methyltransferase	Q9LM02	Arabidopsis thaliana	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.262 Low confidence Statistical Significance 3.80e-04 Supporting Reference Compounds 1 E-value 2.95827
Click to view 3D structure	Aldo-keto reductase family 1 member B10	O60218	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.338 Statistical Significance 0.0129 Supporting Reference Compounds 49 E-value 100.503
Click to view 3D structure	Corticosteroid-binding globulin	P08185	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.297 Low confidence Statistical Significance 0.0033 Supporting Reference Compounds 21 E-value 26.0795
Click to view 3D structure	CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 2	Q11205	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.253 Low confidence Statistical Significance 0.0021 Supporting Reference Compounds 1 E-value 16.2705
Click to view 3D structure	Neurogenic locus notch homolog protein 1	Q01705	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.252 Low confidence Statistical Significance 9.00e-05 Supporting Reference Compounds 1 E-value 0.700643
Click to view 3D structure	Gamma-aminobutyric acid type B receptor subunit 1	Q9Z0U4	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.244 Low confidence Statistical Significance 0.0011 Supporting Reference Compounds 1 E-value 8.32987
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.262 Low confidence Statistical Significance 0.0127 Supporting Reference Compounds 73 E-value 98.8685
Click to view 3D structure	Androgen receptor	P19091	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.262 Low confidence Statistical Significance 0.006 Supporting Reference Compounds 19 E-value 46.7095
Click to view 3D structure	3-oxo-5-alpha-steroid 4-dehydrogenase 2	P31213	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.262 Low confidence Statistical Significance 0.0028 Supporting Reference Compounds 19 E-value 21.6421
Click to view 3D structure	Nuclear receptor subfamily 1 group I member 3	O35627	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.297 Low confidence Statistical Significance 0.0015 Supporting Reference Compounds 2 E-value 11.5217
Click to view 3D structure	Glucose-6-phosphate 1-dehydrogenase	P11413	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.338 Statistical Significance 0.0021 Supporting Reference Compounds 11 E-value 16.7376
Click to view 3D structure	Glucose-6-phosphate 1-dehydrogenase	Q9GRG7	Trypanosoma brucei	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.297 Low confidence Statistical Significance 0.0026 Supporting Reference Compounds 2 E-value 20.0851
Click to view 3D structure	Transient receptor potential cation channel subfamily M member 2	E9PTA2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.22 Low confidence Statistical Significance 6.70e-04 Supporting Reference Compounds 1 E-value 5.2159
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.275 Low confidence Statistical Significance 0.148 Supporting Reference Compounds 109 E-value 1152.4
Click to view 3D structure	3-oxo-5-alpha-steroid 4-dehydrogenase 1	P18405	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.262 Low confidence Statistical Significance 0.0027 Supporting Reference Compounds 14 E-value 21.3307
Click to view 3D structure	Cytochrome P450 7B1	O75881	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.215 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 1 E-value 10.7432
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.25 Low confidence Statistical Significance 0.169 Supporting Reference Compounds 146 E-value 1315.89
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.275 Low confidence Statistical Significance 0.4829 Supporting Reference Compounds 385 E-value 3759.42
Click to view 3D structure	Potassium-transporting ATPase alpha chain 2	P54707	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.214 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 2 E-value 10.1204
Click to view 3D structure	3-keto-steroid reductase/17-beta-hydroxysteroid dehydrogenase 7	P56937	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.213 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 1 E-value 10.9767