Carbenicillin disodium (CHEM018578)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:21:14 UTC
Update Date2016-11-09 01:15:49 UTC
Accession NumberCHEM018578
Identification
Common NameCarbenicillin disodium
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
alpha-Carboxybenzylpenicillin disodium saltChEBI
alpha-Carboxybenzylpenicillin sodium saltChEBI
CarbecinChEBI
Carbenicillin disodium saltChEBI
Carbenicillin sodiumChEBI
Disodium (2S,5R,6R)-6-{[carboxylato(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylateChEBI
Disodium alpha-carboxybenzylpenicillinChEBI
Disodium carbenicillinChEBI
GeopenChEBI
HyoperChEBI
MicrocillinChEBI
N-(2-Carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)-hept-6-yl)-2-phenylmalonamic acid disodium saltChEBI
PyocianilChEBI
PyopenChEBI
Sodium carbenicillinChEBI
a-Carboxybenzylpenicillin disodium saltGenerator
Α-carboxybenzylpenicillin disodium saltGenerator
a-Carboxybenzylpenicillin sodium saltGenerator
Α-carboxybenzylpenicillin sodium saltGenerator
Disodium (2S,5R,6R)-6-{[carboxylato(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acidGenerator
Disodium a-carboxybenzylpenicillinGenerator
Disodium α-carboxybenzylpenicillinGenerator
N-(2-Carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)-hept-6-yl)-2-phenylmalonamate disodium saltGenerator
AnabactylMeSH
CarbenicillinMeSH
CarbapenMeSH
Penicillin, carboxybenzylMeSH
Sanfer brand OF carbenicillin disodium saltMeSH
CSL Brand OF carbenicillin disodium saltMeSH
Disodium, carbenicillinMeSH
Carboxybenzyl penicillinMeSH
Chemical FormulaC17H16N2Na2O6S
Average Molecular Mass422.360 g/mol
Monoisotopic Mass422.052 g/mol
CAS Registry Number4800-94-6
IUPAC Namedisodium 2-{[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carboximidato}-2-phenylacetate
Traditional Namedisodium 2-{[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carboximidato}-2-phenylacetate
SMILES[Na+].[Na+].[H]C(C([O-])=O)(C([O-])=N[C@]1([H])C(=O)N2[C@]1([H])SC(C)(C)[C@]2([H])C(O)=O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-2/t9?,10-,11+,14-;;/m1../s1
InChI KeyRTYJTGSCYUUYAL-YCAHSCEMSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids and derivatives
Alternative Parents
Substituents
  • N-acyl-alpha amino acid or derivatives
  • Penam
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Beta-lactam
  • Tertiary carboxylic acid amide
  • Thiazolidine
  • Azetidine
  • Carboxamide group
  • Carboxylic acid salt
  • Lactam
  • Organoheterocyclic compound
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Azacycle
  • Organic alkali metal salt
  • Thioether
  • Hemithioaminal
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxygen compound
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Organic salt
  • Organic zwitterion
  • Organic sodium salt
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.27 g/LALOGPS
logP1.82ALOGPS
logP1.63ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)2.95ChemAxon
pKa (Strongest Basic)0.12ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area133.16 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity112.73 m³·mol⁻¹ChemAxon
Polarizability34.8 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00ei-0708900000-e77115fb776ea6764b5cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0930000000-49ffa4f2ed0deda9cb75Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-1900000000-1f7be54d70d9f0b8b268Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000900000-b4ae672abaae7150fc87Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0000900000-b4ae672abaae7150fc87Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0000900000-b4ae672abaae7150fc87Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDBSALT001334
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkCarbenicillin
Chemspider IDNot Available
ChEBI ID34609
PubChem Compound ID20933
Kegg Compound IDC13967
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available