Identifikatoren & physikalische Daten
| CAS No. | 67-43-6 |
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| Summenformel | C14H23N3O10 |
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| Durchschnittliche Molmasse | 393,35 g/mol |
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| Monoisotopische Masse | 393,13834394 g/mol |
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| SMILES | O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O |
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| InChIKey | QPCDCPDFJACHGM-UHFFFAOYSA-N |
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| PubChem CID | 3053 |
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| ChEMBL | CHEMBL780 |
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| ChEBI | CHEBI:35739 |
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| EC No. | 200-652-8 |
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| DTXSID | DTXSID2023434 |
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Chemische & physikalische Eigenschaften
| XLogP | -8,5 |
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| Polarare Oberfläche (TPSA) | 196 |
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| H-Brücken-Donoren | 5 |
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| H-Brücken-Akzeptoren | 13 |
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| Frei drehbare Bindungen | 16 |
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| Schwere Atome | 27 |
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| Formalladung | 0 |
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| Komplexität | 481 |
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| Stoffklassen | Other Uses -> Chelating Agents |
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| Arzneimittel | PharmaceuticalsPharmaceuticals -> Listed in ZINC15 |
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| Kosmetika | Cosmetic ingredients (Pentetic Acid) -> CIR (Cosmetic Ingredient Review)Chelating |
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| Löslichkeit | Highly soluble |
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| Siedepunkt | Decomposes721.1±60.0 °C(Predicted) |
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| Schmelzpunkt | 219-220 ºC219 °C |
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| Physical Description | CBIDry PowderWhite to off-white solid[Acros Organics MSDS] |
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| Dissociation Constants | pentabasic (1.5-10.6) |
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| Collision Cross Section | 180.2 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
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| Dichte | 1.545±0.06 g/cm3(Predicted) |
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| pKa (Säurekonstante) | 1.48±0.10(Predicted) |
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Sicherheit & Vorschriften
| GHS-Einstufung | DangerH319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]P203, P260, P261, P264+P265, P271, P280, P304+P340, P305+P351+P338, P317, P318, P319, P337+P317, P405, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for 1.3% (7 of 530) of reports.H319 (98.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] |
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| Regulatorische Informationen | Chemical: Glycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]-Hazard Traits - Reproductive ToxicityGlycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Glycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 24-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/13561Pentetic acid: Does not have an individual approval but may be used under an appropriate group standard |
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| Gefahrenübersicht | The calcium salt causes fetal death and teratogenic effects in mice (thought to be associated with the chelation of essential divalent cations such as zinc)[REPROTOX] Causes convulsions and chronic pulmonary edema in intraperitoneal lethal-dose studies of rats (LD50 = 587 mg/kg)[RTECS] An eye irritant[Acros Organics MSDS] See Edetic acid. |
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| Hazard Classes and Categories | Eye Irrit. 2 (98.7%)Acute toxicity (inhalation) - category 4Acute toxicity (Inhalation: Dusts and mists) - Category 4Repr. 1B |
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| Protective Action Criteria (PAC) | 3.5 [mg/m3]39 [mg/m3]230 [mg/m3] |
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| Unerwünschte Wirkungen | Reproductive Toxin - A chemical that is toxic to the reproductive system, including defects in the progeny and injury to male or female reproductive function. Reproductive toxicity includes developmental effects. See Guidelines for Reproductive Toxicity Risk Assessment. |
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| Toxizitätsübersicht | Safe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org |
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| Drug Induced Liver Injury | Drug-Induced Liver Injury Severity and Toxicity (DILIst)pentetic acidDILI NegativeIntravenousDOI:10.1016/j.drudis.2019.09.022 |
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| Alarmwort | Warnung |
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| Gefahrenhinweise | Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H319 |
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