ATRACURIUM

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Synonyms
Status
Molecule Category Free-form
ATC M03AC04
UNII 2GQ1IRY63P
EPA CompTox DTXSID9043726

Structure

InChI Key YXSLJKQTIDHPOT-UHFFFAOYSA-N
Smiles COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(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

Physicochemical Descriptors

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

Related Entries

Cross References

Resources Reference
ChEBI 2914
ChEMBL CHEMBL1360
DrugCentral 259
FDA SRS 2GQ1IRY63P
Human Metabolome Database HMDB0014870
Guide to Pharmacology 9537
KEGG C07548
PharmGKB PA164776840
SureChEMBL SCHEMBL7773510
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