Cefminox sodium (CHEM019833)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:33:30 UTC
Update Date2016-11-09 01:16:04 UTC
Accession NumberCHEM019833
Identification
Common NameCefminox sodium
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Sodium 2-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-N-[(6R,7S)-2-carboxy-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethanecarboximidic acidGenerator
Sodium 2-{[(2S)-2-amino-2-carboxyethyl]sulphanyl}-N-[(6R,7S)-2-carboxy-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulphanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethanecarboximidateGenerator
Sodium 2-{[(2S)-2-amino-2-carboxyethyl]sulphanyl}-N-[(6R,7S)-2-carboxy-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulphanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethanecarboximidic acidGenerator
CefminoxMeSH
AlteporinaMeSH
Cefminox sodiumMeSH
TencefMeSH
Chemical FormulaC16H20N7NaO7S3
Average Molecular Mass541.550 g/mol
Monoisotopic Mass541.048 g/mol
CAS Registry Number75498-96-3
IUPAC Namesodium 2-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-N-[(6R,7S)-2-carboxy-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethanecarboximidate
Traditional Namesodium 2-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-N-[(6R,7S)-2-carboxy-7-methoxy-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethanecarboximidate
SMILES[Na+].[H][C@@](N)(CSCC([O-])=N[C@]1(OC)C(=O)N2C(C(O)=O)=C(CSC3=NN=NN3C)CS[C@]12[H])C(O)=O
InChI IdentifierInChI=1S/C16H21N7O7S3.Na/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26;/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28);/q;+1/p-1/t8-,14-,16+;/m1./s1
InChI KeySBIDXLKJYJVQOE-YNJMIPHHSA-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
  • Cysteine or derivatives
  • S-alkyl-l-cysteine
  • Alpha-amino acid
  • D-alpha-amino acid
  • Cephem
  • Aryl thioether
  • Alkylarylthioether
  • Dicarboxylic acid or derivatives
  • Meta-thiazine
  • Azole
  • Tetrazole
  • Beta-lactam
  • Heteroaromatic compound
  • Tertiary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Amino acid
  • Azetidine
  • Carboximidic acid
  • Carboximidic acid derivative
  • Azacycle
  • Carboxylic acid
  • Organic alkali metal salt
  • Organoheterocyclic compound
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Thioether
  • Hemithioaminal
  • Sulfenyl compound
  • Propargyl-type 1,3-dipolar organic compound
  • Primary aliphatic amine
  • Organic oxide
  • Organic sodium salt
  • Organopnictogen compound
  • Organic salt
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Primary amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxygen compound
  • Amine
  • Organic zwitterion
  • 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 Solubility2.49 g/LALOGPS
logP-0.76ALOGPS
logP-2.8ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)1.53ChemAxon
pKa (Strongest Basic)9.14ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area209.18 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity144.41 m³·mol⁻¹ChemAxon
Polarizability48.25 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-2110950000-a962af1d888b17ae6779Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-3910000000-3a55e08da37bcd3ce7d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00y0-9645300000-bef71eeb88634f4d9ac4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016r-1952330000-73903038cea5efc9e43fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-9810100000-161a90f5b3f347ccbf09Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0229-4390000000-f52449d3bfe102799b36Spectrum
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 IDDBSALT001118
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 ID6917691
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available