식별자 및 물리적 특성
| CAS No. | 23277-43-2 |
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| 분자식 | C21H28ClNO4 |
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| 평균 분자량 | 393.9 g/mol |
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| 단동위원소 질량 | 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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화학 및 물리적 성질
| 극성 표면적 | 73.2 |
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| 수소 결합 공여자 수 | 4 |
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| 수소 결합 수용자 수 | 5 |
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| 회전 가능 결합 수 | 2 |
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| 무거운 원자 수 | 27 |
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| 형식 전하 | 0 |
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| 복잡도 | 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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안전 및 규제
| GHS 분류 | 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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| 규제 정보 | 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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