식별자 및 물리적 특성
| CAS No. | 11111-12-9 |
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| 분자식 | C16H21N3O8S |
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| 평균 분자량 | 415.4 g/mol |
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| 단동위원소 질량 | 415.10493563 g/mol |
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| SMILES | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)[C@H]2SC1 |
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| InChIKey | HOKIDJSKDBPKTQ-GLXFQSAKSA-N |
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| PubChem CID | 65536 |
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| ChEMBL | CHEMBL482858 |
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| ChEBI | CHEBI:15776 |
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| EC No. | 200-501-6 |
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| DTXSID | DTXSID90960427 |
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화학 및 물리적 성질
| XLogP | -4.4 |
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| 극성 표면적 | 202 |
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| 수소 결합 공여자 수 | 4 |
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| 수소 결합 수용자 수 | 10 |
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| 회전 가능 결합 수 | 10 |
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| 무거운 원자 수 | 28 |
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| 형식 전하 | 0 |
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| 복잡도 | 737 |
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| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
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| Human Drugs | Pharmaceuticals |
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| pKa(산도 계수) | pKa 3.9 (66%DMF) (Uncertain)5.0(66%DMF) (Uncertain)10.4(66%DMF) (Uncertain) |
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안전 및 규제
| GHS 분류 | WarningH317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] |
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| 규제 정보 | Cephalosporin: 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. |
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| Hazard Classes and Categories | Skin Sens. 1 (100%)Repr. 2 (100%) |
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