Flomoxef (CHEM020065)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:45:13 UTC
Update Date2016-11-09 01:16:07 UTC
Accession NumberCHEM020065
Identification
Common NameFlomoxef
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(6S,7S)-7-({2-[(difluoromethyl)sulfanyl]-1-hydroxyethylidene}amino)-3-({[1-(2-hydroxyethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylateGenerator
(6S,7S)-7-({2-[(difluoromethyl)sulphanyl]-1-hydroxyethylidene}amino)-3-({[1-(2-hydroxyethyl)-1H-1,2,3,4-tetrazol-5-yl]sulphanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylateGenerator
(6S,7S)-7-({2-[(difluoromethyl)sulphanyl]-1-hydroxyethylidene}amino)-3-({[1-(2-hydroxyethyl)-1H-1,2,3,4-tetrazol-5-yl]sulphanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidGenerator
Chemical FormulaC15H18F2N6O7S2
Average Molecular Mass496.460 g/mol
Monoisotopic Mass496.065 g/mol
CAS Registry Number99665-00-6
IUPAC Name(6S,7S)-7-({2-[(difluoromethyl)sulfanyl]-1-hydroxyethylidene}amino)-3-({[1-(2-hydroxyethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Traditional Name(6S,7S)-7-({2-[(difluoromethyl)sulfanyl]-1-hydroxyethylidene}amino)-3-({[1-(2-hydroxyethyl)-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES[H][C@@]12OCC(CSC3=NN=NN3CCO)=C(N1C(=O)[C@]2(OC)N=C(O)CSC(F)F)C(O)=O
InChI IdentifierInChI=1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)/t12-,15+/m0/s1
InChI KeyUHRBTBZOWWGKMK-SWLSCSKDSA-N
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
  • Oxacephem
  • Aryl thioether
  • Alkylarylthioether
  • Azole
  • Beta-lactam
  • Tertiary carboxylic acid amide
  • Heteroaromatic compound
  • Tetrazole
  • Azetidine
  • Carboxamide group
  • Lactam
  • Secondary carboxylic acid amide
  • Thioether
  • Oxacycle
  • Organoheterocyclic compound
  • Azacycle
  • Dialkylthioether
  • Sulfenyl compound
  • Alkanolamine
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organofluoride
  • Organohalogen compound
  • Organopnictogen compound
  • Organonitrogen compound
  • Alkyl fluoride
  • Organooxygen compound
  • Organosulfur compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Organic oxide
  • Primary alcohol
  • Alkyl halide
  • 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 Solubility1.08 g/LALOGPS
logP-0.45ALOGPS
logP0.71ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)3.17ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area172.49 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity120.18 m³·mol⁻¹ChemAxon
Polarizability43.46 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, Positivesplash10-000t-0004900000-d31c3d42f379d76979bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000x-7921100000-4f62bd2fb9497a6f9150Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000y-3957200000-a724158a8bf781e44d9cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ir0-2509500000-13ed9a6ddaa780ead283Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f80-9240200000-e7daa3556e5e8a7bbe8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-2790000000-264a34834ed062de451cSpectrum
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 ID20056549
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available