Cisatracurium (CED0004202)

Record Information

Version

1.0

Creation Date

2026-04-13 20:33:25 UTC

Update Date

2026-05-14 16:42:24 UTC

Accession Number

CHEM128233

Identification

Common Name

Cisatracurium

Class

Small Molecule

Description

Cisatracurium is an organic compound with the chemical formula C53H72N2O12. Cisatracurium belongs to the benzylisoquinolines, a subclass of isoquinolines and derivatives within the organic compounds. With an average molecular weight of 929.16 g/mol, Cisatracurium is a heavy molecule. This compound is utilized within healthcare, pharmaceuticals, and veterinary products as a muscle relaxant. The recorded route of exposure for this substance is intravenous. In terms of its biological activity, Cisatracurium interacts with 13 recorded protein targets. It functions as an antagonist of the neuronal acetylcholine receptor subunit alpha-3 (CHRNA3), neuronal acetylcholine receptor subunit alpha-5 (CHRNA5), neuronal acetylcholine receptor subunit beta-2 (CHRNB2), and neuronal acetylcholine receptor subunit beta-4 (CHRNB4), as well as 9 other proteins.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₅₃H₇₂N₂O₁₂

Average Molecular Mass

929.160 g/mol

Monoisotopic Mass

928.507 g/mol

CAS Registry Number

96946-41-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

COC1=CC2=C(C=C1OC)[C@@H](CC1=CC(OC)=C(OC)C=C1)[N@@+](C)(CCC(=O)OCCCCCOC(=O)CC[N@@+]1(C)CCC3=C(C=C(OC)C(OC)=C3)[C@H]1CC1=CC(OC)=C(OC)C=C1)CC2

InChI Identifier

InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2/t42-,43-,54-,55-/m1/s1

InChI Key

YXSLJKQTIDHPOT-LJCJQEJUSA-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
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
975.0	Log mg/kg	[550:1700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
365	Muscle relaxants	Healthcare, pharmaceuticals & veterinary products	Not Available

Pathways

0 pathways

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	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	517.152
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	435.177
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	1091.45
Click to view 3D structure	Equilibrative nucleoside transporter 2	O54699	Rattus norvegicus	Predicted (SEA)	27.5586
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	330.859
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	939.484
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	332.105
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	758.719
Click to view 3D structure	Outer-membrane lipoprotein carrier protein	P61316	Escherichia coli (strain K12)	Predicted (SEA)	9.88685
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	555.921
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	252.621
Click to view 3D structure	Alpha-1B adrenergic receptor	P35368	Humans	Predicted (SEA)	454.406
Click to view 3D structure	3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	Humans	Predicted (SEA)	160.136
Click to view 3D structure	Sigma intracellular receptor 2	Q5BJF2	Humans	Predicted (SEA)	586.438
Click to view 3D structure	Synaptic vesicular amine transporter	Q05940	Humans	Predicted (SEA)	18.3724
Click to view 3D structure	Histamine H2 receptor	P25021	Humans	Predicted (SEA)	441.483
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	2661.43
Click to view 3D structure	Cytochrome P450 2C8	P10632	Humans	Predicted (SEA)	461.49
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	934.424
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	1416.23
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	1625.41
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	878.061
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	3394.85
Click to view 3D structure	Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4	Q9Y3Q4	Humans	Predicted (SEA)	2.56902
Click to view 3D structure	Tissue factor	P13726	Humans	Predicted (SEA)	68.4295