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Showing Compound Fd&c blue no. 2, calcium lake (FDB009416)

Record Information
Version1.0
Creation date2010-04-08 22:08:34 UTC
Update date2025-11-18 23:16:16 UTC
Primary IDFDB009416
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameFd&c blue no. 2, calcium lake
DescriptionCefdinir, also known as CFDN or cefzon, belongs to the class of organic compounds known as cephalosporins. Cephalosporins are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid moiety or a derivative thereof. Based on a literature review very few articles have been published on Cefdinir.
CAS Number91832-40-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(6R,7R)-7-{2-(2-amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino}-8-oxo-3-vinyl-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acidChEBI
(6R,7R,Z)-7-(2-(2-Aminothiazol-4-yl)-2-(hydroxyimino)acetamido)-8-oxo-3-vinyl-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acidChEBI
CefdinirumChEBI
CFDNChEBI
CefzonKegg
OmnicefKegg
(6R,7R)-7-{2-(2-amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino}-8-oxo-3-vinyl-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylateGenerator
(6R,7R,Z)-7-(2-(2-Aminothiazol-4-yl)-2-(hydroxyimino)acetamido)-8-oxo-3-vinyl-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylateGenerator
CefdirnirHMDB
Abbott brand OF cefdinirHMDB
7-(2 (2-Aminothiazol-4-yl)-2-hydroxyiminoacetamido)-3-vinyl-3-cephem-4-carboxylic acidHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.088 g/LALOGPS
logP0.02ALOGPS
logP-1.7ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)1.74ChemAxon
pKa (Strongest Basic)7.45ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area158.21 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity94.34 m³·mol⁻¹ChemAxon
Polarizability36.12 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H13N5O5S2
IUPAC name(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(N-hydroxyimino)acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
InChI IdentifierInChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1
InChI KeyRTXOFQZKPXMALH-GHXIOONMSA-N
Isomeric SMILES[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/O)\C1=CSC(N)=N1)C(O)=O
Average Molecular Weight395.414
Monoisotopic Molecular Weight395.035809931
Classification
Description Belongs to the class of organic compounds known as cephalosporins. Cephalosporins are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]Oct-2-ene-2-carboxylic acid moiety or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactams
Sub ClassBeta lactams
Direct ParentCephalosporins
Alternative Parents
Substituents
  • Cephalosporin
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • 2,4-disubstituted 1,3-thiazole
  • Meta-thiazine
  • 1,3-thiazol-2-amine
  • Azole
  • Ketoxime
  • Tertiary carboxylic acid amide
  • Thiazole
  • Heteroaromatic compound
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Azetidine
  • Carboxamide group
  • Amino acid
  • Thioether
  • Azacycle
  • Dialkylthioether
  • Hemithioaminal
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Amine
  • Organic oxide
  • Organonitrogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSFd&c blue no. 2, calcium lake, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-4922000000-dc82c787eb5267828736Spectrum
Predicted GC-MSFd&c blue no. 2, calcium lake, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-8912300000-c4af10b287884f316c7aSpectrum
Predicted GC-MSFd&c blue no. 2, calcium lake, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-004i-2983000000-72bf1ac3398fbaa1531b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-004i-2983000000-72bf1ac3398fbaa1531b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-004i-0940000000-22c931e68a248ca65fb22021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-057i-0940000000-c771fc0fdf4c0f1865d12021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00b9-3986000000-29ff02cc01fe7ad5cf7c2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05i1-5931000000-530ddcf0eb776ea863d12016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aba-9310000000-6b26289821c95ff831b12016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0395000000-7d34c89c2566c38ee6d52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-1942000000-fa07a7e2149c3ada059f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-b9cfff965d6914b745112016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01r6-0039000000-a05fdfee50b5c2b9122f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02ft-3914000000-a5b0b3a2c7f3957501482021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aba-9701000000-e910b2ccda6b75f1fdd72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-a9ee333d89718b0fbfe82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004m-0935000000-0725af96cc248f3dbbee2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0g7j-0912000000-4dc8a30c367d691d4abc2021-09-22View Spectrum
NMRNot Available
ChemSpider ID5291705
ChEMBL IDCHEMBL927
KEGG Compound IDC08110
Pubchem Compound ID6915944
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB0014675
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1342
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDCefdinir
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference