EcoDrugPlus


Synonyms	Cisatracurium Cisatracurium cation Cisatracurium ion Nimbex
Status
Molecule Category	Free-form
ATC	M03AC11
UNII	QX62KLI41N
EPA CompTox	DTXSID60873212


InChI Key	YXSLJKQTIDHPOT-LJCJQEJUSA-N
Smiles	COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC
InChI	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

Property Name	Value
Molecular Formula	C53H72N2O12+2
Molecular Weight	929.16
AlogP	8.07
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	24.0
Polar Surface Area	126.44
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	67.0

Resources	Reference
ChEBI	140621
ChEMBL	CHEMBL1201248
DrugBank	DB00565
DrugCentral	661
FDA SRS	QX62KLI41N
Human Metabolome Database	HMDB0240286
PubChem	62887
SureChEMBL	SCHEMBL13057748
ZINC	ZINC000238809664

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

CISATRACURIUM

Structure

Physicochemical Descriptors

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