식별자 및 물리적 특성
| CAS No. | 67-43-6 |
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| 분자식 | C14H23N3O10 |
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| 평균 분자량 | 393.35 g/mol |
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| 단동위원소 질량 | 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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화학 및 물리적 성질
| XLogP | -8.5 |
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| 극성 표면적 | 196 |
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| 수소 결합 공여자 수 | 5 |
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| 수소 결합 수용자 수 | 13 |
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| 회전 가능 결합 수 | 16 |
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| 무거운 원자 수 | 27 |
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| 형식 전하 | 0 |
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| 복잡도 | 481 |
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| 물질 분류 | Other Uses -> Chelating Agents |
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| 의약품 | PharmaceuticalsPharmaceuticals -> Listed in ZINC15 |
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| 화장품 | Cosmetic ingredients (Pentetic Acid) -> CIR (Cosmetic Ingredient Review)Chelating |
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| 용해도 | Highly soluble |
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| 끓는 점 | Decomposes721.1±60.0 °C(Predicted) |
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| 녹는점 | 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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| 밀도 | 1.545±0.06 g/cm3(Predicted) |
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| pKa(산도 계수) | 1.48±0.10(Predicted) |
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안전 및 규제
| GHS 분류 | 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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| 규제 정보 | 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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| 유해성 요약 | 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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| 유해 작용 | 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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| 독성 요약 |
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