Identifikatoren & physikalische Daten
| CAS No. | 122111-03-9 |
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| Summenformel | C9H12ClF2N3O4 |
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| Durchschnittliche Molmasse | 299,66 g/mol |
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| Monoisotopische Masse | 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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Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 108 |
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| H-Brücken-Donoren | 4 |
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| H-Brücken-Akzeptoren | 6 |
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| Frei drehbare Bindungen | 2 |
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| Schwere Atome | 19 |
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| Formalladung | 0 |
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| Komplexität | 426 |
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| Human Drugs | FDA approved drugs -> Active ingredient |
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Sicherheit & Vorschriften
| GHS-Einstufung | 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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