标识与物理属性
| CAS No. | 2234851-14-8 |
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| 分子式 | C6H14O6 |
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| 平均分子量 | 182.17 g/mol |
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| 单同位素质量 | 182.07903817 g/mol |
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| SMILES | OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO |
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| InChIKey | FBPFZTCFMRRESA-GUCUJZIJSA-N |
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| PubChem CID | 11850 |
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| ChEMBL | CHEMBL1773904 |
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| ChEBI | CHEBI:16813 |
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| EC No. | 171-669-5 |
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| DTXSID | DTXSID1046051 |
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化学与物理性质
| XLogP | -3.1 |
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| 极性表面积 | 121 |
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| 氢键供体 | 6 |
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| 氢键受体 | 6 |
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| 可旋转键 | 5 |
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| 重原子 | 12 |
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| 形式电荷 | 0 |
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| 复杂度 | 105 |
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| 物质类别 | Biological Agents -> Monosaccharides and Derivatives |
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| SpringerMaterials Properties | Crystal structure |
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| LogP（油水分配系数） | -3.10 |
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| 溶解性 | 31,0 mg/mL at 15 °C |
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| 熔点 | 189.5 °C |
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| Physical Description | Solid[Merck Index] White to off-white hygroscopic powder[Alfa Aesar MSDS] |
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| Collision Cross Section | 128.77 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]145.91 Ų [M+Na]+ [CCS Type: DTMethod: stepped-field]142.2 Ų [M+Na]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]143.4 Ų [M+Na]+ |
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安全与法规
| GHS 分类 | This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.WarningH315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| 法规信息 | Chemical: GalactitolGalactitol: Does not have an individual approval but may be used under an appropriate group standard |
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| 其他安全信息 | IMAP assessments - Galactitol: Human health tier I assessment |
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| 危害概述 | May cause irritation[Alfa Aesar MSDS] |
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| Hazard Classes and Categories | Skin Irrit. 2 (33.3%)Skin Irrit. 2 (100%) |
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| 健康影响 | Chronically high levels of galactitol are associated with at least 2 inborn errors of metabolism including: Galactosemia and Galactosemia type II. |
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| 毒性概述 | Accumulation of galactitol in the body has been shown to be toxic. Accumulation of galactitol in the lens causes the osmotic phenomena and results in cataract formation. It may form in excess in the lens of the eye in galactosemias, a deficiency of galactokinase. |
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| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
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