ContaminantDB: Pancuronium bromide

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:44:42 UTC

Update Date

2016-11-09 01:15:28 UTC

Accession Number

CHEM016821

Identification

Common Name

Pancuronium bromide

Class

Small Molecule

Description

A bromide salt consisting of two bromide ions and one pancuronium dication.

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
(2beta,3alpha,5alpha,16beta,17beta)-3,17-Bis(acetyloxy)-2,16-bis(1-methylpiperidinium-1-yl)androstane dibromide	ChEBI
2beta,16beta-Dipiperidino-5alpha-androstane-3alpha,17beta-diol diacetate dimethobromide	ChEBI
3alpha,17beta-Diacetoxy-2beta,16beta-dipiperidino-5alpha-androstane dimethobromide	ChEBI
Bromure de pancuronium	ChEBI
Bromuro de pancuronio	ChEBI
Mioblock	ChEBI
Pancuronii bromidum	ChEBI
Pavulon	ChEBI
(2b,3a,5a,16b,17b)-3,17-Bis(acetyloxy)-2,16-bis(1-methylpiperidinium-1-yl)androstane dibromide	Generator
(2Β,3α,5α,16β,17β)-3,17-bis(acetyloxy)-2,16-bis(1-methylpiperidinium-1-yl)androstane dibromide	Generator
2b,16b-Dipiperidino-5a-androstane-3a,17b-diol diacetate dimethobromide	Generator
2b,16b-Dipiperidino-5a-androstane-3a,17b-diol diacetic acid dimethobromide	Generator
2beta,16beta-Dipiperidino-5alpha-androstane-3alpha,17beta-diol diacetic acid dimethobromide	Generator
2Β,16β-dipiperidino-5α-androstane-3α,17β-diol diacetate dimethobromide	Generator
2Β,16β-dipiperidino-5α-androstane-3α,17β-diol diacetic acid dimethobromide	Generator
3a,17b-Diacetoxy-2b,16b-dipiperidino-5a-androstane dimethobromide	Generator
3Α,17β-diacetoxy-2β,16β-dipiperidino-5α-androstane dimethobromide	Generator
Pancuronium curamed	MeSH
Bromide, pancuronium	MeSH
Pancuronium organon	MeSH
Pancuronium	MeSH
Organon teknika brand OF pancuronium bromide	MeSH
Organon brand OF pancuronium bromide	MeSH
Schwabe brand OF pancuronium bromide	MeSH

Chemical Formula

C₃₅H₆₀Br₂N₂O₄

Average Molecular Mass

732.670 g/mol

Monoisotopic Mass

730.292 g/mol

CAS Registry Number

15500-66-0

IUPAC Name

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

Traditional Name

pancuronium dibromide

SMILES

[Br-].[Br-].[H][C@@]1(C[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@]([H])(OC(C)=O)[C@]([H])(C[C@]4(C)[C@@]3([H])CC[C@]2(C)[C@@]1([H])OC(C)=O)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1

InChI Identifier

InChI=1S/C35H60N2O4.2BrH/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36;;/h26-33H,7-23H2,1-6H3;2*1H/q+2;;/p-2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1

InChI Key

NPIJXCQZLFKBMV-YTGGZNJNSA-L

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
Carboxylic acid ester
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Organic bromide salt
Organic salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

bromide salt (CHEBI:7908 )

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	1.1e-05 g/L	ALOGPS
logP	0.76	ALOGPS
logP	-3.3	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	185.22 m³·mol⁻¹	ChemAxon
Polarizability	69.26 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	splash10-05ac-0000059200-f55df87c0f754bc90f7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0002159000-1648720917d26055a2cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0671-0001095000-e0f16e9118d958762f2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002r-1000009600-0e908d85f7710a47fd47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002r-1010009200-f07948ac49e8be596c51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-3110059100-c56885cc1465f2044cb4	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

DBSALT000368

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

Pancuronium bromide

Chemspider ID

Not Available

ChEBI ID

7908

PubChem Compound ID

27350

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Pancuronium bromide (CHEM016821)

Structure for CHEM016821: Pancuronium bromide