ContaminantDB: Diethylcarbamodithioic acid, sodium salt

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:19:40 UTC

Update Date

2016-11-09 01:14:10 UTC

Accession Number

CHEM010277

Identification

Common Name

Diethylcarbamodithioic acid, sodium salt

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
IARC Carcinogens Group 3
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium diethyl[sulphanyl(carbonothioyl)]amine	Generator
Ditiocarb, zinc salt	MeSH
Diethyldithiocarbamate, sodium	MeSH
Diethyldithiocarbamic acid	MeSH
Ditiocarb, ammonium salt	MeSH
Ditiocarb, bismuth salt	MeSH
Ditiocarb, lead salt	MeSH
Imuthiol	MeSH
Lead salt ditiocarb	MeSH
Bismuth salt ditiocarb	MeSH
Diethylcarbamodithioic acid	MeSH
Ditiocarb sodium	MeSH
Sodium diethyldithiocarbamate	MeSH
Ammonium salt ditiocarb	MeSH
Diethyldithiocarbamate	MeSH
Ditiocarb, sodium salt, trihydrate	MeSH
Sodium, ditiocarb	MeSH
Dithiocarb	MeSH
Ditiocarb, potassium salt	MeSH
Ditiocarb, sodium salt	MeSH
Zinc diethyldithiocarbamate	MeSH
Diethyldithiocarbamate, zinc	MeSH
Ditiocarb, tin(4+) salt	MeSH
Potassium salt ditiocarb	MeSH
Sodium salt ditiocarb	MeSH
Zinc salt ditiocarb	MeSH
Ditiocarb	MeSH
Thiocarb	MeSH

Chemical Formula

C₅H₁₁NNaS₂

Average Molecular Mass

172.260 g/mol

Monoisotopic Mass

172.023 g/mol

CAS Registry Number

148-18-5

IUPAC Name

sodium diethyl[sulfanyl(carbonothioyl)]amine

Traditional Name

sodium diethyldithiocarbamate

SMILES

[Na+].CCN(CC)C(S)=S

InChI Identifier

InChI=1S/C5H11NS2.Na/c1-3-6(4-2)5(7)8;/h3-4H2,1-2H3,(H,7,8);/q;+1

InChI Key

IOEJYZSZYUROLN-UHFFFAOYSA-N

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
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic cation
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	0.19 g/L	ALOGPS
logP	3.1	ALOGPS
logP	2.01	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	45.02 m³·mol⁻¹	ChemAxon
Polarizability	16.22 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-00di-2900000000-3f18d578a32b51d4f1f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ke-9300000000-f306ea83063d60dcb663	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9000000000-ecc88ec3acaa0559af44	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

21192315

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

Diethylcarbamodithioic acid, sodium salt (CHEM010277)

Structure for CHEM010277: Diethylcarbamodithioic acid, sodium salt