識別子と物理属性
| CAS No. | 38876-99-2 |
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| 分子式 | C6H12O6 |
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| 平均分子量 | 180.16 g/mol |
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| 単同位体質量 | 180.0633881 g/mol |
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| SMILES | OC1C(O)C(O)C(O)C(O)C1O |
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| InChIKey | CDAISMWEOUEBRE-UHFFFAOYSA-N |
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| PubChem CID | 892 |
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| ChEMBL | CHEMBL1231671 |
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| ChEBI | CHEBI:17268 |
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| EC No. | 207-681-5 |
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| DTXSID | DTXSID30110000 |
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化学・物理的性質
| XLogP | -3.7 |
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| 極性表面積 | 121 |
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| 水素結合供与体数 | 6 |
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| 水素結合受容体数 | 6 |
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| 回転可能結合数 | 0 |
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| 重原子数 | 12 |
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| 形式電荷 | 0 |
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| 複雑度 | 104 |
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| 医薬品 | Pharmaceuticals -> Listed in ZINC15 |
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| 化粧品 | Hair conditioningAntistaticHumectant |
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| Animal Drugs | Pharmaceuticals -> UK Veterinary Medicines Directorate List |
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| Collision Cross Section | 148.6 Ų [M+Na]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]128.61 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]151.95 Ų [M+Na]+ [CCS Type: DTMethod: stepped-field]125.53 Ų [M+H-H2O]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]131.5 Ų [M-H]- |
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| 沸点 | 291.3±40.0 °C(Predicted) |
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| 密度 | 2.038±0.06 g/cm3(Predicted) |
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| pKa（酸解離定数） | 12.63±0.70(Predicted) |
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安全性と法規制
| GHS 分類 | WarningH315 (100%): 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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.This chemical does not meet GHS hazard criteria for 100% (4 of 4) of all reports.Not Classified |
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| 規制情報 | neo-Inositol: Does not have an individual approval but may be used under an appropriate group standardmuco-Inositol: Does not have an individual approval but may be used under an appropriate group standardL-chiro-Inositol: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.cis-Inositol: Does not have an individual approval but may be used under an appropriate group standardallo-Inositol: Does not have an individual approval but may be used under an appropriate group standardD-chiro-Inositol: Does not have an individual approval but may be used under an appropriate group standard |
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| Hazard Classes and Categories | Skin Irrit. 2 (100%)Not Classified |
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