Identifikatoren & physikalische Daten
| CAS No. | 53-43-0 |
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| Summenformel | C19H28O2 |
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| Durchschnittliche Molmasse | 288,4 g/mol |
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| Monoisotopische Masse | 288,20893014 g/mol |
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| SMILES | C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 |
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| InChIKey | FMGSKLZLMKYGDP-USOAJAOKSA-N |
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| PubChem CID | 5881 |
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| ChEMBL | CHEMBL90593 |
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| ChEBI | CHEBI:28689 |
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| EC No. | 200-175-5 |
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| DTXSID | DTXSID4020379 |
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Chemische & physikalische Eigenschaften
| XLogP | 3,2 |
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| Polarare Oberfläche (TPSA) | 37,3 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 2 |
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| Frei drehbare Bindungen | 0 |
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| Schwere Atome | 21 |
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| Formalladung | 0 |
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| Komplexität | 508 |
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| Arzneimittel | DEA NFLIS-Drug Category -> SteroidsPharmaceuticals -> Listed in ZINC15 |
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| Lipide | Lipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C19 steroids (androgens) and derivatives [ST0202] |
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| SpringerMaterials Properties | Chemical shift |
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| LogP (Verteilungskoeffizient) | 3.23 |
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| Löslichkeit | 0.0635 mg/mL |
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| Dietary Ingredients | Dehydroepiandrosterone (DHEA) |
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| Human Drugs | FDA approved drugs -> Active ingredientEMA approved medicines: Human medicinePharmaceuticals |
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| Endocrine Disruptors | Potential endocrine disrupting compound |
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| Schmelzpunkt | 140-141 °C140 - 141 °C |
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| Physical Description | Solid |
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| Collision Cross Section | 166 Ų [M+H-H2O]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]169.58 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
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Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (11.3%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P260, P261, P263, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 159 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Regulatorische Informationen | Status: Active Update: 26-08-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13358Dehydroisoandosterone: Does not have an individual approval but may be used under an appropriate group standard |
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| Weitere Sicherheitsinformationen | IMAP assessments - Androst-5-en-17-one, 3-hydroxy-, (3.beta.)-: Human health tier I assessment |
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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 Severity and Toxicity (DILIst)DehydroepiandrosteroneDILI PositiveDOI:10.1016/j.drudis.2019.09.022 |
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