3,14-Dioxa-8,9-dithia-4,13-disilahexadecane, 4,4,13,13-tetraethoxy- (CED0128512)

Record Information

Version

1.0

Creation Date

2016-05-19 04:02:55 UTC

Update Date

2026-08-20 01:43:55 UTC

Accession Number

CHEM012840

Identification

Common Name

3,14-Dioxa-8,9-dithia-4,13-disilahexadecane, 4,4,13,13-tetraethoxy-

Class

Small Molecule

Description

3,14-Dioxa-8,9-dithia-4,13-disilahexadecane, 4,4,13,13-tetraethoxy- belongs to the organosilicon compounds, a subclass of organometalloid compounds within the organic compounds. This compound has the chemical formula C18H42O6S2Si2 and an average molecular weight of 474.82 g/mol. In industrial applications, it is utilized as an adhesion/cohesion promoter. The compound has been identified in five recorded sources, including drinking water and water supply (drinking water), as well as electrical and electronic equipment such as discharge lamps, antennas, communication cables or conductors, and power cables. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₄₂O₆S₂Si₂

Average Molecular Mass

474.820 g/mol

Monoisotopic Mass

474.196 g/mol

CAS Registry Number

56706-10-6

IUPAC Name

4,4,13,13-tetraethoxy-3,14-dioxa-8,9-dithia-4,13-disilahexadecane

Traditional Name

4,4,13,13-tetraethoxy-3,14-dioxa-8,9-dithia-4,13-disilahexadecane

SMILES

CCO[Si](CCCSSCCC[Si](OCC)(OCC)OCC)(OCC)OCC

InChI Identifier

InChI=1S/C18H42O6S2Si2/c1-7-19-27(20-8-2,21-9-3)17-13-15-25-26-16-14-18-28(22-10-4,23-11-5)24-12-6/h7-18H2,1-6H3

InChI Key

FBBATURSCRIBHN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trialkoxysilanes. These are organosilicon compounds with the general formula RO[Si](R')(OR'')OR''' (R-R''' = aliphatic organyl group).

Kingdom

Organic compounds

Super Class

Organometallic compounds

Class

Organometalloid compounds

Sub Class

Organosilicon compounds

Direct Parent

Trialkoxysilanes

Alternative Parents

Substituents

Trialkoxysilane
Dialkyldisulfide
Silyl ether
Organic disulfide
Organoheterosilane
Organic metalloid salt
Sulfenyl compound
Organic oxygen compound
Hydrocarbon derivative
Organic salt
Organosulfur compound
Organooxygen 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

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	0.00092 g/L	ALOGPS
logP	6.21	ALOGPS
logP	4.22	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	114.56 m³·mol⁻¹	ChemAxon
Polarizability	53.22 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0220900000-08624e125d3b44a1f867	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-016s-3240900000-a3a2643219c99cd36571	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056u-2930000000-83578b5b44a460b45938	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-046r-0941800000-dd3d48ad713eecf2cc8d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000f-1973200000-680f00189bdd5dc6f8b4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kb-7696100000-763617a1b49d23005a85	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
2044.0	Log mg/kg	[1100:3600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
652	Ropes	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	Acetylcholinesterase	P07140	Drosophila melanogaster	Predicted (SEA)	4.35956
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	7570.76
Click to view 3D structure	Cytochrome P450 2C8	P10632	Humans	Predicted (SEA)	7462.0
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	7696.64
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	7727.62
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	7753.78
Click to view 3D structure	G-protein coupled receptor 83	P30731	Mus musculus	Predicted (SEA)	222.649
Click to view 3D structure	Palmitoyltransferase ZDHHC7	Q9NXF8	Humans	Predicted (SEA)	139.117
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	2275.07
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	7727.08
Click to view 3D structure	Glutamate racemase	Q836J0	Enterococcus faecalis (strain ATCC 700802 / V583)	Predicted (SEA)	784.253
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	4923.26
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P28570	Rattus norvegicus	Predicted (SEA)	60.8781
Click to view 3D structure	dTDP-4-dehydrorhamnose 3,5-epimerase	P9WH10	Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)	Predicted (SEA)	812.279
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	7772.47
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	7749.73
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	7738.29
Click to view 3D structure	Cytochrome P450 2B6	P20813	Humans	Predicted (SEA)	7641.37
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	7744.52
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	7721.4
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	B7UJP3	Escherichia coli O127:H6 (strain E2348/69 / EPEC)	Predicted (SEA)	113.037
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	7738.13
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	3269.82
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	7748.26
Click to view 3D structure	Histamine H2 receptor	P25021	Humans	Predicted (SEA)	7720.7