Clometocillin

Base Information

• Chemical Name: Clometocillin
• CAS No.: 1926-49-4
• Molecular Formula: C17H18 Cl2 N2 O5 S
• Molecular Weight: 433.31
• European Community (EC) Number: 217-657-6
• UNII: YI8LL014GF
• DSSTox Substance ID: DTXSID20172859
• Nikkaji Number: J7.818B
• Wikipedia: Clometocillin
• Wikidata: Q5134930
• NCI Thesaurus Code: C76221
• Metabolomics Workbench ID: 154474
• ChEMBL ID: CHEMBL2106548
• Mol file: 1926-49-4.mol

Synonyms:clometacillin;clometacillin, (2S-(2alpha,5alpha,6beta(R*)))-isomer;clometacillin, (2S-(2alpha,5alpha,6beta(S*)))-isomer;clometacillin, monopotassium salt, (2S-(2alpha,5alpha,6beta))-isomer;clometacillin, monosodium salt, (2S-(2alpha,5alpha,6beta))-isomer

Chemical Property of Clometocillin

Chemical Property:

• Vapor Pressure: 3.6E-20mmHg at 25°C
• Boiling Point: 693.1°Cat760mmHg
• Flash Point: 373°C
• PSA: 121.24000
• Density: 1.54g/cm³
• LogP: 2.64140
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 432.0313482
• Heavy Atom Count: 27
• Complexity: 649

Purity/Quality:

98%,99%, ^*data from raw suppliers

CHLOMETHOCILLIN 98.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC(=C(C=C3)Cl)Cl)OC)C(=O)O)C
• Isomeric SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC(=C(C=C3)Cl)Cl)OC)C(=O)O)C
• Therapeutic Function: Antibiotic