ContaminantDB: bis(2-ethylhexyl) 2,2'-thiobisacetate

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:18:09 UTC

Update Date

2016-11-09 01:23:20 UTC

Accession Number

CHEM045454

Identification

Common Name

bis(2-ethylhexyl) 2,2'-thiobisacetate

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Ethylhexyl 2-({2-[(2-ethylhexyl)oxy]-2-oxoethyl}sulfanyl)acetic acid	Generator
2-Ethylhexyl 2-({2-[(2-ethylhexyl)oxy]-2-oxoethyl}sulphanyl)acetate	Generator
2-Ethylhexyl 2-({2-[(2-ethylhexyl)oxy]-2-oxoethyl}sulphanyl)acetic acid	Generator

Chemical Formula

C₂₀H₃₈O₄S

Average Molecular Mass

374.580 g/mol

Monoisotopic Mass

374.249 g/mol

CAS Registry Number

24293-43-4

IUPAC Name

2-ethylhexyl 2-({2-[(2-ethylhexyl)oxy]-2-oxoethyl}sulfanyl)acetate

Traditional Name

2-ethylhexyl ({2-[(2-ethylhexyl)oxy]-2-oxoethyl}sulfanyl)acetate

SMILES

CCCCC(CC)COC(=O)CSCC(=O)OCC(CC)CCCC

InChI Identifier

InChI=1S/C20H38O4S/c1-5-9-11-17(7-3)13-23-19(21)15-25-16-20(22)24-14-18(8-4)12-10-6-2/h17-18H,5-16H2,1-4H3

InChI Key

KYWZILPIDASSGE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as thiodiacetic acid derivatives. Thiodiacetic acid derivatives are compounds containing a thiodiacetic acid group (or esters/salts thereof) which is made up of two 2-sulfanylacetic (OC(=O)CS) acid moieties sharing their sulfur atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Thiodiacetic acid derivatives

Alternative Parents

Substituents

Thiodiacetic_acid
Carboxylic acid ester
Dialkylthioether
Sulfenyl compound
Thioether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
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	0.00024 g/L	ALOGPS
logP	6.66	ALOGPS
logP	5.89	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	105.19 m³·mol⁻¹	ChemAxon
Polarizability	44.97 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-03fr-0966000000-c690611cdadf175214c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-5921000000-730debbe9c69b0ba6e58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dl-9700000000-eb6c4a00fffda0edd475	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dl-0697000000-2784d2727be3dfc9cc93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0it9-4692000000-5ceb0ed4bd9ebf9bc807	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mk-9600000000-e88bb2de3f4be7e5b457	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

91160

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

bis(2-ethylhexyl) 2,2'-thiobisacetate (CHEM045454)

Structure for CHEM045454: bis(2-ethylhexyl) 2,2'-thiobisacetate