ContaminantDB: Menadione sodium bisulfite

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:27:29 UTC

Update Date

2016-11-09 01:15:37 UTC

Accession Number

CHEM017551

Identification

Common Name

Menadione sodium bisulfite

Class

Small Molecule

Description

An organic sodium salt that is the monosodium salt of menadione sulfonate. A synthetic naphthoquinone without the isoprenoid side chain and biological activity, but can be converted into active vitamin K2, menaquinone, after alkylation in vivo.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2,3,4-Tetrahydro-2-methyl-1,4-dioxo-2-naphthalenesulfonic acid sodium salt	ChEBI
2,3-Dihydro-2-methyl-1,4-naphthoquinone-2-sulfonate sodium	ChEBI
2-Methyl-1,4-naphthoquinone sodium bisulfite	ChEBI
2-Methyl-1,4-naphthoquinone sodium hydrogen sulfite	ChEBI
2-Methylnaphthoquinone sodium hydrogen sulfite	ChEBI
Bisulfite sodique de menadione	ChEBI
Bisulfito sodico de menadiona	ChEBI
Menachinonum natrium bisulfurosum	ChEBI
Menadione sodium bisulfite	ChEBI
Menadione sodium bisulfite anhydrous	ChEBI
Menadione sodium hydrogen sulfite	ChEBI
Menadioni natrii bisulfis	ChEBI
Menadioni natrii hydrogensulfis	ChEBI
Menaphthone sodium bisulfite	ChEBI
Menaphthone sodium bisulphite	ChEBI
Natrium menadionsulfonicum	ChEBI
Sodium dihydromenadione-2-sulfonate	ChEBI
Sodium menadione bisulfite	ChEBI
Vitamin K3 sodium bisulfite	ChEBI
K-50	Kegg
1,2,3,4-Tetrahydro-2-methyl-1,4-dioxo-2-naphthalenesulfonate sodium salt	Generator
1,2,3,4-Tetrahydro-2-methyl-1,4-dioxo-2-naphthalenesulphonate sodium salt	Generator
1,2,3,4-Tetrahydro-2-methyl-1,4-dioxo-2-naphthalenesulphonic acid sodium salt	Generator
2,3-Dihydro-2-methyl-1,4-naphthoquinone-2-sulfonic acid sodium	Generator
2,3-Dihydro-2-methyl-1,4-naphthoquinone-2-sulphonate sodium	Generator
2,3-Dihydro-2-methyl-1,4-naphthoquinone-2-sulphonic acid sodium	Generator
2-Methyl-1,4-naphthoquinone sodium bisulphite	Generator
2-Methyl-1,4-naphthoquinone sodium hydrogen sulphite	Generator
2-Methylnaphthoquinone sodium hydrogen sulphite	Generator
Bisulphite sodique de menadione	Generator
Bisulphito sodico de menadiona	Generator
Menachinonum natrium bisulphurosum	Generator
Menadione sodium bisulphite	Generator
Menadione sodium bisulphite anhydrous	Generator
Menadione sodium hydrogen sulphite	Generator
Menadioni natrii bisulphis	Generator
Menadioni natrii hydrogensulphis	Generator
Natrium menadionsulphonicum	Generator
Sodium dihydromenadione-2-sulfonic acid	Generator
Sodium dihydromenadione-2-sulphonate	Generator
Sodium dihydromenadione-2-sulphonic acid	Generator
Sodium menadione bisulphite	Generator
Vitamin K3 sodium bisulphite	Generator
Menadione sodium sulfonic acid	Generator
Menadione sodium sulphonate	Generator
Menadione sodium sulphonic acid	Generator
Sodium;2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonic acid	Generator
Sodium;2-methyl-1,4-dioxo-3H-naphthalene-2-sulphonate	Generator
Sodium;2-methyl-1,4-dioxo-3H-naphthalene-2-sulphonic acid	Generator
2-Methyl-1,4-naphthalenedione	MeSH
2-Methyl-1,4-naphthoquinone	MeSH
2-Methylnaphthoquinone	MeSH
Bisulfite, menadione	MeSH
Bisulfite, menadione sodium	MeSH
Menadione	MeSH
Menadione bisulfite	MeSH
Menadione sodium bisulfite, trihydrate	MeSH
Sodium bisulfite, menadione	MeSH
Vicasol	MeSH
Vikasol	MeSH
Vitamin K 3	MeSH
Vitamin K3	MeSH

Chemical Formula

C₁₁H₉NaO₅S

Average Molecular Mass

276.240 g/mol

Monoisotopic Mass

276.007 g/mol

CAS Registry Number

130-37-0

IUPAC Name

sodium 2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonate

Traditional Name

sodium menadione sulfonate

SMILES

[Na+].CC1(CC(=O)C2=CC=CC=C2C1=O)S([O-])(=O)=O

InChI Identifier

InChI=1S/C11H10O5S.Na/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13;/h2-5H,6H2,1H3,(H,14,15,16);/q;+1/p-1

InChI Key

XDPFHGWVCTXHDX-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
Tetralin
Quinone
Aryl ketone
Aryl alkyl ketone
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Ketone
Organic alkali metal salt
Organic salt
Organic oxygen compound
Organic oxide
Organosulfur compound
Organooxygen compound
Organic sodium salt
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

organic sodium salt (CHEBI:63928 )

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	1.57 g/L	ALOGPS
logP	1.34	ALOGPS
logP	0.87	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	91.34 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	58.68 m³·mol⁻¹	ChemAxon
Polarizability	22.84 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0690000000-262215c2b3f78a4c8cdf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0adj-0940000000-b6d074f5721d2568a34f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fba-9600000000-b545e8a2f0b5b995d2bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-6bde94c7c72acdc8f4a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-0f14bab88c9c40314091	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001r-9460000000-15bbaefc0b276e6b3994	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

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

63928

PubChem Compound ID

8535

Kegg Compound ID

C18378

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24106670

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=28166217

Menadione sodium bisulfite (CHEM017551)

Structure for CHEM017551: Menadione sodium bisulfite