Identifikatoren & physikalische Daten
| CAS No. | 23277-43-2 |
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| Summenformel | C21H28ClNO4 |
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| Durchschnittliche Molmasse | 393,9 g/mol |
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| Monoisotopische Masse | 393,17068606 g/mol |
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| SMILES | Cl.Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314 |
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| InChIKey | YZLZPSJXMWGIFH-BCXQGASESA-N |
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| PubChem CID | 5360733 |
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| ChEMBL | CHEMBL1201132 |
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| EC No. | 245-549-9 |
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| DTXSID | DTXSID20177844 |
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Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 73,2 |
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| H-Brücken-Donoren | 4 |
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| H-Brücken-Akzeptoren | 5 |
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| Frei drehbare Bindungen | 2 |
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| Schwere Atome | 27 |
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| Formalladung | 0 |
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| Komplexität | 597 |
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| Human Drugs | FDA approved drugs -> Active ingredient |
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| Collision Cross Section | 180.8 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
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Sicherheit & Vorschriften
| GHS-Einstufung | DangerH300 (63.9%): Fatal if swallowed [Danger Acute toxicity, oral]P233, P260, P261, P262, P264, P270, P271, P272, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P316, P317, P320, P321, P330, P333+P317, P342+P316, P361+P364, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 61 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Regulatorische Informationen | Status: Active Update: 19-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20141 |
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| Hazard Classes and Categories | Acute Tox. 2 (63.9%) |
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| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)Nalbuphine hydrochloridevNo-DILI-concernNo matchDOI:10.1016/j.drudis.2016.02.015 |
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