Identifiers & Physical Properties
| CAS No. | 119302-91-9 |
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| Molecular formula | C32H53BrN2O4 |
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| Average molar mass | 609.7 g/mol |
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| Monoisotopic mass | 608.31887028 g/mol |
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| SMILES | C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1.[Br-] |
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| InChIKey | OYTJKRAYGYRUJK-FMCCZJBLSA-M |
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| PubChem CID | 441351 |
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| ChEMBL | CHEMBL1200648 |
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| ChEBI | CHEBI:8885 |
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| EC No. | 601-597-6 |
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| DTXSID | DTXSID7023566 |
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Chemical & Physical Properties
| Topological polar surface area | 59 |
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| Hydrogen bond donors | 1 |
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| Hydrogen bond acceptors | 6 |
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| Rotatable bonds | 6 |
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| Heavy atoms | 39 |
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| Formal charge | 0 |
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| Complexity | 898 |
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| Human Drugs | Breast FeedingLactationMuscle RelaxantsNeuromuscular Nondepolarizing AgentsFDA approved drugs -> Active ingredient |
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Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 7.7% (2 of 26) of reports.DangerH302 (73.1%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P316, P317, P321, P330, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 26 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Acute Tox. 4 (73.1%) |
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| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)Rocuronium bromidevNo-DILI-concernNo matchDOI:10.1016/j.drudis.2016.02.015 |
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| Effects During Pregnancy and Lactation | ◉ Summary of Use during Lactation |
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