MENADIOL SODIUM DIPHOSPHATE (CHEM006392)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (7)XML
Record Information
Version1.0
Creation Date2016-05-19 02:13:09 UTC
Update Date2026-05-14 19:05:12 UTC
Accession NumberCHEM006392
Identification
Common NameMENADIOL SODIUM DIPHOSPHATE
ClassSmall Molecule
DescriptionKappadione is a Vitamin K derivative (chemically, it is menadiol sodium diphosphate), previously approved by FDA prior to 1982 and marketed by Lilly Marketing for this drug has been discontinued and is not available in North America . It has been found to have carcinogenic potential in mammalian cells as well as cytotoxic properties . Studies involving the active metabolite of this formulation, menadione, showed oocyte toxicity in a study of mice .
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Menadiol, (-1)-ionMeSH
Menadiol, monopotassium saltMeSH
Menadiol diphosphate, tetrasodium saltMeSH
SynkavitMeSH
2-Methyl-1,4-naphthoquinolMeSH
SynkaviteMeSH
MenadiolMeSH
NaphtadonMeSH
Menadiol diphosphateMeSH
Menadiol diphosphate, monosodium saltMeSH
2-Methyl-1,4-naphthohydroquinoneMeSH
Dihydrovitamin K3MeSH
Reduced menadioneMeSH
Menadiol diphosphate ionMeSH
Tetrasodium 3-methyl-4-(phosphonatooxy)naphthalen-1-yl phosphoric acidGenerator
Chemical FormulaC11H8Na4O8P2
Average Molecular Mass422.084 g/mol
Monoisotopic Mass421.929 g/mol
CAS Registry Number131-13-5
IUPAC Nametetrasodium 3-methyl-4-(phosphonatooxy)naphthalen-1-yl phosphate
Traditional Nametetrasodium 3-methyl-4-(phosphonatooxy)naphthalen-1-yl phosphate
SMILES[Na+].[Na+].[Na+].[Na+].CC1=C(OP([O-])([O-])=O)C2=CC=CC=C2C(OP([O-])([O-])=O)=C1
InChI IdentifierInChI=1S/C11H12O8P2.4Na/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17;;;;/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17);;;;/q;4*+1/p-4
InChI KeyGZBACHSOZNEZOG-UHFFFAOYSA-J
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Aryl phosphate
  • Aryl phosphomonoester
  • Naphthalene
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic alkali metal salt
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic sodium salt
  • Organic salt
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Solubility8.03 g/LALOGPS
logP2.37ALOGPS
logP1.56ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)1.47ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area144.84 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity68.77 m³·mol⁻¹ChemAxon
Polarizability26.13 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0000900000-59644df48a55a6752857Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000900000-eebb495599d43ef514e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000900000-eebb495599d43ef514e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000900000-eebb495599d43ef514e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000900000-f02786fd68bca110b333Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0000900000-f02786fd68bca110b333Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0000900000-f02786fd68bca110b333Spectrum
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 IDDB09332
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 LinkKappadione
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID8555
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available