識別子と物理属性
| CAS No. | 2998-57-4 |
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| 分子式 | C23H31Cl2NO3 |
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| 平均分子量 | 440.4 g/mol |
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| 単同位体質量 | 439.16809921 g/mol |
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| SMILES | C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O |
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| InChIKey | FRPJXPJMRWBBIH-RBRWEJTLSA-N |
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| PubChem CID | 259331 |
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| ChEMBL | CHEMBL1575 |
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| ChEBI | CHEBI:4868 |
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| EC No. | 221-076-3 |
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| DTXSID | DTXSID8046458 |
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化学・物理的性質
| XLogP | 4 |
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| 極性表面積 | 49.8 |
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| 水素結合供与体数 | 1 |
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| 水素結合受容体数 | 3 |
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| 回転可能結合数 | 6 |
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| 重原子数 | 29 |
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| 形式電荷 | 0 |
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| 複雑度 | 584 |
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| 医薬品 | Pharmaceuticals -> Listed in ZINC15 |
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| 脂質 | Lipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C18 steroids (estrogens) and derivatives [ST0201] |
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| LogP（分配係数） | 5.7 |
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| 溶解度 | 3.85e-04 g/L |
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| Endocrine Disruptors | Potential endocrine disrupting compound |
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| 融点 | 104.5 °C |
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| Physical Description | Solid |
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安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 3% (1 of 33) of reports.DangerH351 (93.9%): Suspected of causing cancer [Warning Carcinogenicity]P203, P280, P318, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 33 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Carc. 2 (93.9%) |
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| Drug Induced Liver Injury | Drug-Induced Liver Injury Severity and Toxicity (DILIst)estramustineDILI PositiveOralDOI:10.1016/j.drudis.2019.09.022 |
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