Azlocillin sodium (CHEM018414)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:13:44 UTC
Update Date2016-11-09 01:15:48 UTC
Accession NumberCHEM018414
Identification
Common NameAzlocillin sodium
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
AzlinKegg
Sodium (2S)-N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-{[hydroxy(2-hydroxy-4,5-dihydro-1H-imidazol-1-yl)methylidene]amino}-2-phenylethanecarboximidic acidGenerator
Sodium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2S)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acidGenerator
Bay-e 6905MeSH
Azlocillin bayer brandMeSH
Baye 6905MeSH
Bayer brand OF azlocillinMeSH
SecuropenMeSH
Azlocillin sodiumMeSH
Azlocillin, sodiumMeSH
Bay e 6905MeSH
Sodium azlocillinMeSH
Sodium, azlocillinMeSH
AzlocillinMeSH
Chemical FormulaC20H22N5NaO6S
Average Molecular Mass483.470 g/mol
Monoisotopic Mass483.119 g/mol
CAS Registry Number37091-65-9
IUPAC Namesodium (2S)-N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-{[hydroxy(2-hydroxy-4,5-dihydro-1H-imidazol-1-yl)methylidene]amino}-2-phenylethanecarboximidate
Traditional Namesodium (2S)-N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-{[hydroxy(2-hydroxy-4,5-dihydroimidazol-1-yl)methylidene]amino}-2-phenylethanecarboximidate
SMILES[Na+].[H][C@@](N=C(O)N1CCN=C1O)(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/C20H23N5O6S.Na/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30;/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29);/q;+1/p-1/t11-,12+,13-,16+;/m0./s1
InChI KeyUVOCNBWUHNCKJM-JOPMDFRVSA-M
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
  • Benzenoid
  • Beta-lactam
  • 2-imidazoline
  • Tertiary carboxylic acid amide
  • Thiazolidine
  • Carboxamide group
  • Azetidine
  • Isourea
  • Lactam
  • Azacycle
  • Organic alkali metal salt
  • Carboximidic acid
  • Carboximidic acid derivative
  • Organoheterocyclic compound
  • Carboxylic acid
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Monocarboxylic acid or derivatives
  • Thioether
  • Hemithioaminal
  • Carboximidamide
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic salt
  • Organic sodium salt
  • Carbonyl group
  • Organic zwitterion
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility0.1 g/LALOGPS
logP1.53ALOGPS
logP1.76ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)3.07ChemAxon
pKa (Strongest Basic)2.45ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area161.45 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity124.22 m³·mol⁻¹ChemAxon
Polarizability43.85 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-9820100000-7f30bc10445de30429e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-9400000000-a6ab9c90dd9c3394aec4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-7900000000-002e8feb74b5a22180dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-0059100000-df3ee80b5ed624bd3407Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kf-5129200000-7238636dbed56433e7fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-52df44ebf58446b8c163Spectrum
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 IDNot Available
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 LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID6604549
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available