HuagongsheHuagongshe Chemistry Print Report · For research reference only
Cefoperazone Dihydrate
Cefoperazone dihydrate · Obeticholic Acid Impurity 53 · Cefoperazone Dihydrate (1097705) · Cefoperazone impurity 16 （dihydrate） · Cefoperazone Dihydrate (10mM in DMSO)
Identifiers & Physical Properties
| CAS No. | 113826-44-1 |
|---|---|
| Molecular formula | C25H31N9O10S2 |
| Average molar mass | 681.7 g/mol |
| Monoisotopic mass | 681.16353019 g/mol |
| SMILES | CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O.O.O |
| InChIKey | OMYIZCZQILAOGB-BYLXUVCXSA-N |
| PubChem CID | 6420003 |
| ChEMBL | CHEMBL1697715 |
| EC No. | 663-513-4 |
| DTXSID | DTXSID70423565 |
Chemical & Physical Properties
| Topological polar surface area | 273 |
|---|---|
| Hydrogen bond donors | 6 |
| Hydrogen bond acceptors | 15 |
| Rotatable bonds | 9 |
| Heavy atoms | 46 |
| Formal charge | 0 |
| Complexity | 1,250 |
| Storage conditions | 2-8°C |
| Major applications | forensics and toxicologypharmaceutical (small molecule) |
| InChIKey | OMYIZCZQILAOGB-BYLXUVCXSA-N |
| SMILES | O.O.CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(CSc4nnnn4C)=C(N3C2=O)C(O)=O)c5ccc(O)cc5)C(=O)C1=O |
| FDA UNII | P4ABU378WM |
| UNSPSC Code | 41116107 |
| NACRES | NA.24 |
| GHS pictogram | GHS08 |
| Signal word | Danger |
| GHS hazard statements | H317-H334 |
| GHS precautionary statements | P261-P280-P284-P304+P340-P342+P311 |
| Hazard symbols | Xn |
| Risk statements (R) | 42/43 |
| Safety statements (S) | 22-36/37-45 |
| Water hazard class (WGK) | 3 |
| Customs code | 2941906000 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Resp. Sens. 1Skin Sens. 1 |
Safety & Regulations
| GHS classification | DangerH317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, 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. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Sens. 1 (100%) |
| Water hazard class (WGK) | 3 |
| Customs code | 2941906000 |
| Risk statements (R) | 42/43 |
| Signal word | Danger |
| GHS pictogram | GHS08 |
| Hazard symbols | Xn |
| Safety statements (S) | 22-36/37-45 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H317-H334 |
| Hazard class | Resp. Sens. 1Skin Sens. 1 |
| GHS precautionary statements | P261-P280-P284-P304+P340-P342+P311 |
Applications & Uses
Uses
Cefoperazone dihydrate (CAS# 113826-44-1) is the hydrated form of Cefoperazone acid (C242903), an antimicrobial β-lactamase inhibitor.