識別子と物理属性
| CAS No. | 122111-03-9 |
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| 分子式 | C9H12ClF2N3O4 |
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| 平均分子量 | 299.66 g/mol |
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| 単同位体質量 | 299.04843998 g/mol |
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| SMILES | Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 |
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| InChIKey | OKKDEIYWILRZIA-OSZBKLCCSA-N |
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| PubChem CID | 60749 |
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| ChEMBL | CHEMBL1637 |
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| EC No. | 601-823-3 |
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| DTXSID | DTXSID3047849 |
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化学・物理的性質
| 極性表面積 | 108 |
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| 水素結合供与体数 | 4 |
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| 水素結合受容体数 | 6 |
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| 回転可能結合数 | 2 |
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| 重原子数 | 19 |
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| 形式電荷 | 0 |
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| 複雑度 | 426 |
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| Human Drugs | FDA approved drugs -> Active ingredient |
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安全性と法規制
| GHS 分類 | DangerH302 (11.3%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P317, P318, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 62 reports by companies from 17 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 (11.3%) |
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| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)Gemcitabine hydrochloridevMost-DILI-concern8Warnings & precautionsDOI:10.1016/j.drudis.2016.02.015 |
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