識別子と物理属性
| CAS No. | 34183-22-7 |
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| 分子式 | C21H28ClNO3 |
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| 平均分子量 | 377.9 g/mol |
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| 単同位体質量 | 377.17577144 g/mol |
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| SMILES | CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1.Cl |
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| InChIKey | XWIHRGFIPXWGEF-UHFFFAOYSA-N |
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| PubChem CID | 36708 |
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| ChEMBL | CHEMBL1201063 |
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| ChEBI | CHEBI:8466 |
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| EC No. | 251-867-9 |
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| DTXSID | DTXSID101017233 |
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化学・物理的性質
| 極性表面積 | 58.6 |
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| 水素結合供与体数 | 3 |
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| 水素結合受容体数 | 4 |
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| 回転可能結合数 | 11 |
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| 重原子数 | 26 |
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| 形式電荷 | 0 |
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| 複雑度 | 368 |
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| 溶解度 | >56.7 [ug/mL] (The mean of the results at pH 7.4) |
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| Human Drugs | FDA approved drugs -> Active ingredient |
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| Collision Cross Section | 177.2 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
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安全性と法規制
| GHS 分類 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 154 reports by companies from 6 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 (100%) |
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| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)Propafenone hydrochloridevLess-DILI-concern3Adverse reactionsDOI:10.1016/j.drudis.2016.02.015 |
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