識別子と物理属性
| CAS No. | 17603-42-8 |
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| 分子式 | C3H9O6P |
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| 平均分子量 | 172.07 g/mol |
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| 単同位体質量 | 172.01367464 g/mol |
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| SMILES | O=P(O)(O)OCC(O)CO |
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| InChIKey | AWUCVROLDVIAJX-UHFFFAOYSA-N |
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| PubChem CID | 754 |
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| ChEMBL | CHEMBL358320 |
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| ChEBI | CHEBI:14336 |
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| EC No. | 200-307-1 |
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| DTXSID | DTXSID6023105 |
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化学・物理的性質
| XLogP | -2.9 |
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| 極性表面積 | 107 |
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| 水素結合供与体数 | 4 |
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| 水素結合受容体数 | 6 |
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| 回転可能結合数 | 4 |
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| 重原子数 | 10 |
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| 形式電荷 | 0 |
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| 複雑度 | 129 |
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| 物質分類 | Other Classes -> Organic Acids |
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| 医薬品 | Pharmaceuticals |
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| Physical Description | Absolute acid: Clear syrupy liquid[Merck Index] |
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| Collision Cross Section | 124.86 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]137.1 Ų [M+Na]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)] |
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安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 100% (48 of 48) of all reports.Not ClassifiedAggregated GHS information provided per 48 reports by companies from 1 notifications to the ECHA C&L Inventory. |
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| 規制情報 | Chemical: 1,2,3-Propanetriol, 1-(dihydrogen phosphate)Chemical: 1,2,3-Propanetriol, 1-(dihydrogen phosphate), sodium salt |
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| その他の安全情報 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
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| 有害性の概要 | Absolute acid is a commercial mixture of the alpha and beta forms[Merck Index] |
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| Hazard Classes and Categories | Not Classified |
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