HuagongsheHuagongshe Chemistry Print Report · For research reference only
Cefotiam
CEFOTIAM HCL · SCE 963 · Texodil · CEFOTIAM · Taketiam · cgp14221e · Pansporin T · (6r-trans)--oxo
Identifiers & Physical Properties
| CAS No. | 61622-34-2 |
|---|---|
| Molecular formula | C18H23N9O4S3 |
| Average molar mass | 525.6 g/mol |
| Monoisotopic mass | 525.10351377 g/mol |
| SMILES | CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1 |
| InChIKey | QYQDKDWGWDOFFU-IUODEOHRSA-N |
| PubChem CID | 43708 |
| ChEMBL | CHEMBL1296 |
| ChEBI | CHEBI:355510 |
| EC No. | 680-792-8 |
| DTXSID | DTXSID6022763 |
Chemical & Physical Properties
| XLogP | -2.4 |
|---|---|
| Topological polar surface area | 251 |
| Hydrogen bond donors | 3 |
| Hydrogen bond acceptors | 13 |
| Rotatable bonds | 10 |
| Heavy atoms | 34 |
| Formal charge | 0 |
| Complexity | 847 |
| Drugs | Pharmaceuticals -> AntibioticsPharmaceuticals -> Listed in ZINC15 |
| LogP (partition coefficient) | -2.1 |
| Solubility | Soluble1.29e+00 g/L |
| Physical Description | Solid |
| Boiling point | 843℃ |
| Density | 1.80±0.1 g/cm3(Predicted) |
| RTECS number | XI0366000 |
| Flash point | >110°(230°F) |
| Storage conditions | 2-8°C |
| pKa (acidity coefficient) | 2.57±0.50(Predicted) |
| CAS DataBase Reference | 61622-34-2(CAS DataBase Reference) |
| FDA UNII | 91W6Z2N718 |
| ATC code | J01DC07 |
| GHS pictogram | GHS08 |
| Signal word | Danger |
| GHS hazard statements | H317-H334 |
| GHS precautionary statements | P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P261-P285-P304+P341-P342+P311-P501 |
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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Sens. 1 (100%) |
| Drug Induced Liver Injury | Drug-Induced Liver Injury Severity and Toxicity (DILIst)cefotiamDILI PositiveDOI:10.1016/j.drudis.2019.09.022 |
| Signal word | Danger |
| GHS pictogram | GHS08 |
| GHS hazard statements | H317-H334 |
| GHS precautionary statements | P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P261-P285-P304+P341-P342+P311-P501 |
Applications & Uses
Uses
Antibacterial