エチノジオール酢酸エステル
(3S,17R)-19-ノルプレグナ-4-エン-20-イン-3,17-ジオールジアセタート · メトロジオール · (3β,17R)-19-ノルプレグナ-4-エン-20-イン-3,17-ジオールジアセタート · (17R)-3β,17-ジアセトキシ-19-ノルプレグナ-4-エン-20-イン · エチノジオールジアセタート · ルトメトロジオール · ルト-メトロジオール · (17R)-19-ノルプレグナ-4-エン-20-イン-3β,17-ジオールジアセタート
識別子と物理属性
| CAS No. | 297-76-7 |
|---|---|
| 分子式 | C24H32O4 |
| 平均分子量 | 384.5 g/mol |
| 単同位体質量 | 384.2300595 g/mol |
| SMILES | C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C |
| InChIKey | ONKUMRGIYFNPJW-KIEAKMPYSA-N |
| PubChem CID | 9270 |
| ChEMBL | CHEMBL1200624 |
| ChEBI | CHEBI:31580 |
| EC No. | 206-044-9 |
| DTXSID | DTXSID4020614 |
| 現地名 | エチノジオール酢酸エステル |
化学・物理的性質
| XLogP | 3.9 |
|---|---|
| 極性表面積 | 52.6 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 5 |
| 重原子数 | 28 |
| 形式電荷 | 0 |
| 複雑度 | 758 |
| LogP（分配係数） | 5 |
| 溶解度 | 3.97e-03 g/Lクロロホルム（微量）、DMSO（微量）1.4mg/L(25℃) |
| 融点 | 126-127~126-127° |
| Physical Description | Solid |
| 比旋光度 | D -72.5° (chloroform) |
| 沸点 | 431.17°C (rough estimate) |
| 密度 | 1.0474 (rough estimate) |
| 屈折率 | 1.4860 (estimate) |
| 貯蔵条件 | 2-8°C |
| 外観・状態 | 個体 |
| 色 | 白い |
| CAS データベース | 297-76-7(CAS DataBase Reference) |
| NISTの化学物質情報 | Ethynodiol diacetate(297-76-7) |
| EPAの化学物質情報 | Ethynodiol diacetate (297-76-7) |
安全性と法規制
| GHS 分類 | DangerH302 (95%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (95%): Harmful in contact with skin [Warning Acute toxicity, dermal]H332 (95%): Harmful if inhaled [Warning Acute toxicity, inhalation]H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]H360 (30%): May damage fertility or the unborn child [Danger Reproductive toxicity]P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 60 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| その他の安全情報 | IMAP assessments - 19-Norpregn-4-en-20-yne-3,17-diol, diacetate, (3.beta.,17.alpha.)-: Environment tier I assessmentIMAP assessments - 19-Norpregn-4-en-20-yne-3,17-diol, diacetate, (3.beta.,17.alpha.)-: Human health tier I assessment |
| Hazard Classes and Categories | Acute Tox. 4 (95%)Carc. 2 (100%)Repr. 1B (30%) |
| Drug Induced Liver Injury | Drug-Induced Liver Injury Severity and Toxicity (DILIst)ethynodiol diacetateDILI PositiveOralDOI:10.1016/j.drudis.2019.09.022 |
| 水環境危害等級（WGK） | 3 |
| RTECS 番号 | RC8963000 |
| 税関コード | 2937230000 |
| 危険文句（R） | 20/21/22-40 |
| 危険表示 | Xn |
| 安全措置（S） | 22-36 |
用途
説明
Ethynodiol diacetate is a synthetic progestogen. It prevents the development of osteoporosis in ovariectomized rats when administered at a dose of 9 μg/animal per day. Ethynodiol diacetate inhibits copulatory ovulation in rabbits. Formulations containing ethynodiol diacetate have been used as oral contraceptives.
使用
Ethynodiol Diacetate is used as a hormonal contraceptive, birth control.
一般的な説明
Ethynodiol diacetate, 19-norpregn-4-en-20-yne-3β,17α-diol diacetate, is a prodrug ofnorethindrone. A combination of hydrolysis of both estersand oxidation of the C3 alcohol to the ketone is necessary toprovide the fully active progestin.