3-[(3-sulfanylbutanoyl)oxy]-2,2-bis{[(3-sulfanylbutanoyl)oxy]methyl}propyl 3-sulfanylbutanoate (CED0146868)

Record Information

Version

1.0

Creation Date

2016-06-03 12:25:43 UTC

Update Date

2026-08-30 09:36:05 UTC

Accession Number

CHEM044622

Identification

Common Name

3-[(3-sulfanylbutanoyl)oxy]-2,2-bis{[(3-sulfanylbutanoyl)oxy]methyl}propyl 3-sulfanylbutanoate

Class

Small Molecule

Description

3-[(3-sulfanylbutanoyl)oxy]-2,2-bis{[(3-sulfanylbutanoyl)oxy]methyl}propyl 3-sulfanylbutanoate belongs to the tetracarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 544.75 g/mol, 3-[(3-sulfanylbutanoyl)oxy]-2,2-bis{[(3-sulfanylbutanoyl)oxy]methyl}propyl 3-sulfanylbutanoate is a heavy molecule. This compound is characterized by the chemical formula C21H36O8S4. In industrial settings, the substance is utilized as a softener and conditioner, a chemical reaction regulator, and an adhesion/cohesion promoter. It has been identified in four recorded sources, including indoor air and various electrical and electronic equipment such as microphones, loudspeakers, and antennas. Regarding human exposure, the recorded route is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[(3-Sulfanylbutanoyl)oxy]-2,2-bis({[(3-sulfanylbutanoyl)oxy]methyl})propyl 3-sulfanylbutanoic acid	Generator
3-[(3-Sulphanylbutanoyl)oxy]-2,2-bis({[(3-sulphanylbutanoyl)oxy]methyl})propyl 3-sulphanylbutanoate	Generator
3-[(3-Sulphanylbutanoyl)oxy]-2,2-bis({[(3-sulphanylbutanoyl)oxy]methyl})propyl 3-sulphanylbutanoic acid	Generator

Chemical Formula

C₂₁H₃₆O₈S₄

Average Molecular Mass

544.750 g/mol

Monoisotopic Mass

544.129 g/mol

CAS Registry Number

31775-89-0

IUPAC Name

3-[(3-sulfanylbutanoyl)oxy]-2,2-bis({[(3-sulfanylbutanoyl)oxy]methyl})propyl 3-sulfanylbutanoate

Traditional Name

3-[(3-sulfanylbutanoyl)oxy]-2,2-bis({[(3-sulfanylbutanoyl)oxy]methyl})propyl 3-sulfanylbutanoate

SMILES

CC(S)CC(=O)OCC(COC(=O)CC(C)S)(COC(=O)CC(C)S)COC(=O)CC(C)S

InChI Identifier

InChI=1S/C21H36O8S4/c1-13(30)5-17(22)26-9-21(10-27-18(23)6-14(2)31,11-28-19(24)7-15(3)32)12-29-20(25)8-16(4)33/h13-16,30-33H,5-12H2,1-4H3

InChI Key

VTLHIRNKQSFSJS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Alkylthiol
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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	0.017 g/L	ALOGPS
logP	2.61	ALOGPS
logP	2.96	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	105.2 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	135.93 m³·mol⁻¹	ChemAxon
Polarizability	57.29 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002b-1200490000-2498925c409f5f0b82e9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fbc-4606930000-e5f09cfb53613a212888	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pdi-6109400000-88fcec165f4fc39ca32e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-2300190000-ae807d3b6d2e0365d368	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0uxu-6902640000-628aa5903ba708aa8b84	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ugi-9501310000-5acfde7be4c23b30150d	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
5431.0	Log mg/kg	[3100:9700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
526	Loudspeakers	Electrical & Electronic Equipment	Not Available
528	Microphones	Electrical & Electronic Equipment	Not Available
583	Anchoring Equipment	Marine, shipping & aquaculture	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Protein kinase C alpha type	P17252	Humans	Predicted (SEA)	2800.31
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	4931.67
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	5707.98
Click to view 3D structure	Protein kinase C delta type	P28867	Mus musculus	Predicted (SEA)	44.6076
Click to view 3D structure	Angiotensin-converting enzyme	P12821	Humans	Predicted (SEA)	1663.72
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	6223.27
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	5728.77
Click to view 3D structure	Succinyl-diaminopimelate desuccinylase	P44514	Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)	Predicted (SEA)	13.7015
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	34.098
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	5665.48
Click to view 3D structure	Protein kinase C alpha type	P04409	Bos taurus	Predicted (SEA)	9.26406
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	1299.54
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	574.372
Click to view 3D structure	Cathepsin D	P80209	Bos taurus	Predicted (SEA)	636.34
Click to view 3D structure	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 4	Q9Y237	Humans	Predicted (SEA)	205.055
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	1630.71
Click to view 3D structure	Neprilysin	P08049	Oryctolagus cuniculus	Predicted (SEA)	1550.76
Click to view 3D structure	Neprilysin	P08473	Humans	Predicted (SEA)	2200.64
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	1202.61
Click to view 3D structure	Aminopeptidase N	P04825	Escherichia coli (strain K12)	Predicted (SEA)	23.0434
Click to view 3D structure	Glutamyl aminopeptidase	Q07075	Humans	Predicted (SEA)	135.38
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	3274.73
Click to view 3D structure	Pepsin A	P00791	Sus scrofa	Predicted (SEA)	913.405
Click to view 3D structure	Excitatory amino acid transporter 3	P51907	Rattus norvegicus	Predicted (SEA)	32.0739
Click to view 3D structure	Sphingosine-1-phosphate lyase 1	Q8CHN6	Rattus norvegicus	Predicted (SEA)	29.7384