ContaminantDB: MENADIOL SODIUM DIPHOSPHATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:13:09 UTC

Update Date

2016-11-09 01:09:43 UTC

Accession Number

CHEM006392

Identification

Common Name

MENADIOL SODIUM DIPHOSPHATE

Class

Small Molecule

Description

Kappadione 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 Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Menadiol, (-1)-ion	MeSH
Menadiol, monopotassium salt	MeSH
Menadiol diphosphate, tetrasodium salt	MeSH
Synkavit	MeSH
2-Methyl-1,4-naphthoquinol	MeSH
Synkavite	MeSH
Menadiol	MeSH
Naphtadon	MeSH
Menadiol diphosphate	MeSH
Menadiol diphosphate, monosodium salt	MeSH
2-Methyl-1,4-naphthohydroquinone	MeSH
Dihydrovitamin K3	MeSH
Reduced menadione	MeSH
Menadiol diphosphate ion	MeSH
Tetrasodium 3-methyl-4-(phosphonatooxy)naphthalen-1-yl phosphoric acid	Generator

Chemical Formula

C₁₁H₈Na₄O₈P₂

Average Molecular Mass

422.084 g/mol

Monoisotopic Mass

421.929 g/mol

CAS Registry Number

131-13-5

IUPAC Name

tetrasodium 3-methyl-4-(phosphonatooxy)naphthalen-1-yl phosphate

Traditional Name

tetrasodium 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 Identifier

InChI=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 Key

GZBACHSOZNEZOG-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

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 Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	8.03 g/L	ALOGPS
logP	2.37	ALOGPS
logP	1.56	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.47	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	144.84 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	68.77 m³·mol⁻¹	ChemAxon
Polarizability	26.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0000900000-59644df48a55a6752857	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000900000-eebb495599d43ef514e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000900000-eebb495599d43ef514e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0000900000-eebb495599d43ef514e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-f02786fd68bca110b333	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0000900000-f02786fd68bca110b333	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0000900000-f02786fd68bca110b333	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB09332

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Kappadione

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

8555

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

MENADIOL SODIUM DIPHOSPHATE (CHEM006392)

Structure for CHEM006392: MENADIOL SODIUM DIPHOSPHATE