식별자 및 물리적 특성
| CAS No. | 133-37-9 |
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| 분자식 | C4H6O6 |
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| 평균 분자량 | 150.09 g/mol |
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| 단동위원소 질량 | 150.01643791 g/mol |
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| SMILES | O=C(O)C(O)C(O)C(=O)O |
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| InChIKey | FEWJPZIEWOKRBE-UHFFFAOYSA-N |
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| PubChem CID | 875 |
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| ChEMBL | CHEMBL333714 |
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| ChEBI | CHEBI:15674 |
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| EC No. | 205-105-7 |
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| DTXSID | DTXSID501031477 |
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화학 및 물리적 성질
| XLogP | -1.9 |
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| 극성 표면적 | 115 |
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| 수소 결합 공여자 수 | 4 |
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| 수소 결합 수용자 수 | 6 |
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| 회전 가능 결합 수 | 3 |
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| 무거운 원자 수 | 10 |
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| 형식 전하 | 0 |
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| 복잡도 | 134 |
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| 용해도 | soluble in water and alcohol1 gm in 0.8 ml water1 g in 3 ml 95% alcohol (in ethanol) |
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| Physical Description | White solid[ICSC] Colorless or white odorless solid[JECFA] White odorless crystalline powder[Acros Organics MSDS]colourless or translucent crystals, or a white, fine to granular crystaline powder which is odourless with an acid taste |
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| Kovats Retention Index | 1262 |
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| Collision Cross Section | 115.46 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]124.4 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
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안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 5.1% (26 of 506) of reports.DangerH315 (22.1%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (53.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H319 (41.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (15.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 506 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 26 of 506 reports by companies.There are 12 notifications provided by 480 of 506 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
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| 규제 정보 | Chemical: Butanedioic acid, 2,3-dihydroxy-, (R*,R*)-(.+-.)-Status: Active Update: 03-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34095 |
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| 기타 안전 정보 | IMAP assessments - Butanedioic acid, 2,3-dihydroxy-, (R*,R*)-(.+-.)-: Human health tier I assessmentEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
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| 유해성 요약 | Causes burnsInhalation of aerosol may cause pulmonary edema[ICSC] An irritant[Acros Organics MSDS] |
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| Hazard Classes and Categories | Skin Irrit. 2 (22.1%)Eye Dam. 1 (53.6%)Eye Irrit. 2 (41.3%)STOT SE 3 (15.4%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%) |
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| 유해 작용 | Dermatotoxin - Skin burns.Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors. |
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| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
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