Cefalonium
Basic information
- CAS
5575-21-3- Standard SMILES
NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)cc1- InChIKey
FMZXNVLFJHCSAF-DNVCBOLYSA-N- Molecular formula
- C20H18N4O5S2
- Average molar mass
- 458.5 g/mol
- Monoisotopic mass
- 458.07186203
Overview
(6R,7R)-3-[(4-carbamoyl-1-pyridin-1-iumyl)methyl]-8-oxo-7-[(1-oxo-2-thiophen-2-ylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is a cephalosporin.
Names & identifiers
- Preferred name
- Cefalonium
- IUPAC
- (6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
- English name
- Cefalonium hydrate
- Molecular formula
- C20H18N4O5S2
- Molecular weight
- 0
Names & synonyms
CEFALONIUMCephalonium5575-21-3Lilly 41071DTXSID5045388Cepravin dry cowNSC-759292(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylateK2P920217WDTXCID30253887-(alpha-Thienylacetamido)-3-(4-carbamoylpyridinomethyl)-3-cephem-4-carboxylic acid(6R,7R)-3-((4-carbamoylpyridin-1-ium-1-yl)methyl)-8-oxo-7-((2-thiophen-2-ylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate
Show more names
RefChem:124197(6R,7R)-3-((4-Carbamoylpyridinio)methyl)-8-oxo-7-(2-(2-thienyl)acetylamino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate226-948-7Cefalonium hydrateCefalonioCefalonumCephalonium hydrate5575-21-3 (Anhydrous)
Database identifiers
- CAS
5575-21-3- PubChem CID
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 190 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 806
Experimental & physicochemical properties
DrugsPharmaceuticals -> Antibiotics
Animal DrugsPharmaceuticals -> UK Veterinary Medicines Directorate List
Collision Cross Section203.5 Ų [M+H]+ [CCS Type: TW; Method: calibrated with Waters Major Mix]
Physicochemical properties
- Melting point
- 142 °C · >142°C (dec.)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Aqueous Acidic (Slightly), DMSO (Slightly, Heated)
- form
- Solid
- color
- Off-White to Pale Beige
- Stability
- Unstable in Protic Solvent
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P233, P260, P261, P271, P272, P273, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P391, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationCefalonium: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Pyridinium, 4-(aminocarbonyl)-1-[[2-carboxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, hydroxide, inner salt, (6R-trans)-: Environment tier I assessment
Hazard Classes and CategoriesSkin Sens. 1 (100%)
Chemistry & industry
Pharmacology
ATC CodeQJ - Antiinfectives for systemic use
Applications
UsesCefalonium is a first-generation cephalosporin antibiotic used as a long-acting intramammary cerate for infusion of dairy cows.
Additional notes
DefinitionChEBI: (6R,7R)-3-[(4-carbamoyl-1-pyridin-1-iumyl)methyl]-8-oxo-7-[(1-oxo-2-thiophen-2-ylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is a cephalosporin.
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Compound notes
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