Identifikatoren & physikalische Daten
| CAS No. | 13087-53-1 |
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| Summenformel | C18H26I3N3O9 |
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| Durchschnittliche Molmasse | 809,1 g/mol |
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| Monoisotopische Masse | 808,88032341 g/mol |
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| SMILES | CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO |
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| InChIKey | VLHUSFYMPUDOEL-WZTVWXICSA-N |
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| PubChem CID | 656642 |
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| ChEMBL | CHEMBL1201125 |
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| ChEBI | CHEBI:31714 |
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| EC No. | 235-998-9 |
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| DTXSID | DTXSID10926949 |
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Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 209 |
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| H-Brücken-Donoren | 9 |
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| H-Brücken-Akzeptoren | 10 |
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| Frei drehbare Bindungen | 9 |
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| Schwere Atome | 33 |
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| Formalladung | 0 |
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| Komplexität | 555 |
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| Human Drugs | FDA approved drugs -> Active ingredient |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
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| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
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| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)Iothalamate megluminevNo-DILI-concernNo matchDOI:10.1016/j.drudis.2016.02.015 |
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