ContaminantDB: Carbono(dithioperoxo)dithioic acid, sodium salt (1:2)

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:37:11 UTC

Update Date

2016-11-09 01:15:05 UTC

Accession Number

CHEM014852

Identification

Common Name

Carbono(dithioperoxo)dithioic acid, sodium salt (1:2)

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Disodium [(sulphanidylmethanethioyl)sulphanyl]sulphanide	Generator
Tetrathiocarbonic acid	MeSH
Sodium tetrathiocarbonate	MeSH

Chemical Formula

CNa₂S₄

Average Molecular Mass

186.230 g/mol

Monoisotopic Mass

185.868 g/mol

CAS Registry Number

7345-69-9

IUPAC Name

disodium [(sulfanidylmethanethioyl)sulfanyl]sulfanide

Traditional Name

disodium [(sulfanidylmethanethioyl)sulfanyl]sulfanide

SMILES

[Na+].[Na+].[S-]SC([S-])=S

InChI Identifier

InChI=1S/CH2S4.2Na/c2-1(3)5-4;;/h4H,(H,2,3);;/q;2*+1/p-2

InChI Key

HZBLLTXMVMMHRJ-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic alkali metal salts. These are organic salts of an alkali metal. The alkali metal atom is usually in its ionic form.

Kingdom

Organic compounds

Super Class

Organic salts

Class

Organic metal salts

Sub Class

Organic alkali metal salts

Direct Parent

Organic alkali metal salts

Alternative Parents

Substituents

Organic alkali metal salt
Sulfenyl compound
Hydrocarbon derivative
Organic sodium salt
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.89 g/L	ALOGPS
logP	1.62	ALOGPS
logP	2.76	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	1.17	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	39.59 m³·mol⁻¹	ChemAxon
Polarizability	12.35 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-4900000000-516c1433e1939cbf9f61	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-2900000000-bca732c48e07fcbd252a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006t-9000000000-8a83f5a004e558490a21	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

Not Available

PubChem Compound ID

81800

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

Carbono(dithioperoxo)dithioic acid, sodium salt (1:2) (CHEM014852)

Structure for CHEM014852: Carbono(dithioperoxo)dithioic acid, sodium salt (1:2)