ContaminantDB: Potassium menaphthosulfate

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:28:10 UTC

Update Date

2016-11-09 01:18:23 UTC

Accession Number

CHEM027056

Identification

Common Name

Potassium menaphthosulfate

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Menadiol disodium disulfate	Kegg
Menadiol diphosphate	Kegg
Menadiol disodium disulfuric acid	Generator
Menadiol disodium disulphate	Generator
Menadiol disodium disulphuric acid	Generator
Menadiol diphosphoric acid	Generator
Disodium 3-methyl-4-(sulfonatooxy)naphthalen-1-yl sulfuric acid	Generator
Disodium 3-methyl-4-(sulphonatooxy)naphthalen-1-yl sulphate	Generator
Disodium 3-methyl-4-(sulphonatooxy)naphthalen-1-yl sulphuric acid	Generator
Menadiol sodium sulfuric acid	Generator
Menadiol sodium sulphate	Generator
Menadiol sodium sulphuric acid	Generator
Potassium menaphthosulfuric acid	Generator
Potassium menaphthosulphate	Generator
Potassium menaphthosulphuric acid	Generator

Chemical Formula

C₁₁H₈Na₂O₈S₂

Average Molecular Mass

378.286 g/mol

Monoisotopic Mass

377.946 g/mol

CAS Registry Number

1612-30-2

IUPAC Name

disodium 2-methyl-4-(sulfonatooxy)naphthalen-1-yl sulfate

Traditional Name

disodium 2-methyl-4-(sulfonatooxy)naphthalen-1-yl sulfate

SMILES

[Na+].[Na+].CC1=C(OS([O-])(=O)=O)C2=CC=CC=C2C(OS([O-])(=O)=O)=C1

InChI Identifier

InChI=1S/C11H10O8S2.2Na/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,(H,12,13,14)(H,15,16,17);;/q;2*+1/p-2

InChI Key

VIXBZWJMHHVLBT-UHFFFAOYSA-L

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

Arylsulfate
Naphthalene
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
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	0.13 g/L	ALOGPS
logP	0.16	ALOGPS
logP	1.92	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	132.86 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	69.25 m³·mol⁻¹	ChemAxon
Polarizability	28.18 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-0009000000-34187ad596d155ed5c1d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0109000000-cd5076bfda9c7f5b0e61	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00fr-9326000000-fc4486471fde12c4e51b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-4a72dfa5a8d0aa5c4077	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0009000000-4a72dfa5a8d0aa5c4077	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0009000000-4a72dfa5a8d0aa5c4077	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

HMDB0303325

FooDB ID

FDB010685

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

64256

ChEBI ID

Not Available

PubChem Compound ID

71102

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

Potassium menaphthosulfate (CHEM027056)

Structure for CHEM027056: Potassium menaphthosulfate