ContaminantDB: Vecuronium bromide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:48:01 UTC

Update Date

2026-04-05 17:23:12 UTC

Accession Number

CHEM016933

Identification

Common Name

Vecuronium bromide

Class

Small Molecule

Description

The organic bromide salt of a 5alpha-androstane compound having 3alpha-acetoxy-, 17beta-acetoxy-, 2beta-piperidinino- and 16beta-N-methylpiperidinium substituents.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(3alpha,17beta-Dihydroxy-2beta-piperidino-5alpha-androstan-16beta,5alpha-yl)-1-methylpiperidinium bromide, diacetate	ChEBI
1-[3alpha,17beta-Bis(acetoxy)-2beta-(1-piperidinyl)-5alpha-androstan-16beta-yl]-1-methylpiperidinium bromide	ChEBI
Bromure de vecuronium	ChEBI
Bromuro de vecuronio	ChEBI
Vecuronii bromidum	ChEBI
Norcuron	Kegg
1-(3a,17b-Dihydroxy-2b-piperidino-5a-androstan-16b,5a-yl)-1-methylpiperidinium bromide, diacetate	Generator
1-(3a,17b-Dihydroxy-2b-piperidino-5a-androstan-16b,5a-yl)-1-methylpiperidinium bromide, diacetic acid	Generator
1-(3alpha,17beta-Dihydroxy-2beta-piperidino-5alpha-androstan-16beta,5alpha-yl)-1-methylpiperidinium bromide, diacetic acid	Generator
1-(3Α,17β-dihydroxy-2β-piperidino-5α-androstan-16β,5α-yl)-1-methylpiperidinium bromide, diacetate	Generator
1-(3Α,17β-dihydroxy-2β-piperidino-5α-androstan-16β,5α-yl)-1-methylpiperidinium bromide, diacetic acid	Generator
1-[3a,17b-Bis(acetoxy)-2b-(1-piperidinyl)-5a-androstan-16b-yl]-1-methylpiperidinium bromide	Generator
1-[3Α,17β-bis(acetoxy)-2β-(1-piperidinyl)-5α-androstan-16β-yl]-1-methylpiperidinium bromide	Generator
Maleate, vecuronium	MeSH
ORG-NC45	MeSH
ORG-NC 45	MeSH
Hydrochloride, vecuronium	MeSH
Phosphate, vecuronium	MeSH
Vecuronium hydrobromide	MeSH
Vecuronium citrate	MeSH
Vecuronium bromide, quaternary ion	MeSH
ORG-NC-45	MeSH
Vecuronium maleate	MeSH
Vecuronium	MeSH
ORG NC45	MeSH
Vecuronium phosphate	MeSH
Hydrobromide, vecuronium	MeSH
Citrate, vecuronium	MeSH
Bromide, vecuronium	MeSH
ORG NC 45	MeSH
ORGNC 45	MeSH
NC 45	MeSH
ORGNC45	MeSH
NC-45	MeSH
Vecuronium hydrochloride	MeSH
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-Acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetic acid;bromide	Generator
Vecuronium bromide	MeSH

Chemical Formula

C₃₄H₅₇BrN₂O₄

Average Molecular Mass

637.744 g/mol

Monoisotopic Mass

636.350 g/mol

CAS Registry Number

50700-72-6

IUPAC Name

1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-4-(piperidin-1-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl]-1-methylpiperidin-1-ium bromide

Traditional Name

vecuronium bromide

SMILES

[Br-].[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1

InChI Identifier

InChI=1S/C34H57N2O4.BrH/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;1H/q+1;/p-1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-;/m0./s1

InChI Key

VEPSYABRBFXYIB-PWXDFCLTSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Androstane-skeleton
Dicarboxylic acid or derivatives
Piperidine
Quaternary ammonium salt
Tetraalkylammonium salt
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
Carbonyl group
Organic salt
Organic bromide salt
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

quaternary ammonium salt (CHEBI:9940 )
organic bromide salt (CHEBI:9940 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	2.5e-05 g/L	ALOGPS
logP	2.09	ALOGPS
logP	0.89	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Basic)	9.65	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	169.31 m³·mol⁻¹	ChemAxon
Polarizability	66.89 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000592000-7a822bdcf851939620d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-0001890000-924f75c4024851c217df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0001930000-33bff5a6d2f92b98010d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000f-1300097000-aa4b3e5264aef96565f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-1300092000-4fcbdae87043f527ccaf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0603-5500391000-4abb048e42f84bb26bfe	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DBSALT001200

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Vecuronium_bromide

Chemspider ID

Not Available

ChEBI ID

9940

PubChem Compound ID

39764

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17667569

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21394728

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23615407

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=2889244

Vecuronium bromide (CHEM016933)

Structure for CHEM016933: Vecuronium bromide