Thiocyanic acid, 3-(triethoxysilyl)propyl ester (CED0187249)

Record Information

Version

1.0

Creation Date

2016-05-19 03:47:07 UTC

Update Date

2026-08-18 03:10:23 UTC

SynCED ID

CED0187249

Secondary Accession Numbers

CHEM011940

Identification

Common Name

Thiocyanic acid, 3-(triethoxysilyl)propyl ester

Class

Small Molecule

Description

Thiocyanic acid, 3-(triethoxysilyl)propyl ester is an organic compound with the chemical formula C10H21NO3SSi and an average molecular weight of 263.43 g/mol. Thiocyanic acid, 3-(triethoxysilyl)propyl ester belongs to the organosilicon compounds, a subclass of organometalloid compounds within the organic compounds. This substance has been identified in one recorded source, specifically drinking water and water supply. Based on this source, the recorded route of exposure is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[3-(Cyanosulphanyl)propyl]triethoxysilane	Generator

Chemical Formula

C₁₀H₂₁NO₃SSi

Average Molecular Mass

263.430 g/mol

Monoisotopic Mass

263.101 g/mol

CAS Registry Number

34708-08-2

IUPAC Name

[3-(cyanosulfanyl)propyl]triethoxysilane

Traditional Name

[3-(cyanosulfanyl)propyl]triethoxysilane

SMILES

CCO[Si](CCCSC#N)(OCC)OCC

InChI Identifier

InChI=1S/C10H21NO3SSi/c1-4-12-16(13-5-2,14-6-3)9-7-8-15-10-11/h4-9H2,1-3H3

InChI Key

HKMVWLQFAYGKSI-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
Silyl ether
Organoheterosilane
Organic metalloid salt
Sulfenyl compound
Thiocyanate
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic salt
Organosulfur compound
Organooxygen compound
Organonitrogen 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	0.22 g/L	ALOGPS
logP	3.65	ALOGPS
logP	2.14	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.48 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	63.78 m³·mol⁻¹	ChemAxon
Polarizability	28.41 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	splash10-01p9-2190000000-6b9e546c79eed66ca89c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056r-4590000000-b5014e28c2fff61ce429	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-024i-9400000000-e4c860ee78bd8ed6fe8b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03xr-3890000000-8c0cef1cbdca95ac7d42	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9320000000-5333906bd28d732ecc47	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-56bfa8028891728aad0d	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000517	Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000521	Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.	Electrical & Electronic Equipment	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	Textiles, leather & furnishings	PubChem
CEDs000643	Headwear?Headwear made from synthetic materials often incorporates chemicals used in the manufacturing and finishing processes, such as dyes, flame retardants, and water repellents.	Textiles, leather & furnishings	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	Building & Construction	PubChem
CEDs000693	Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000734	Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.	Building & Construction	PubChem
CEDs000738	Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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	Mast/stem cell growth factor receptor Kit	P10721	Humans	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.164 Low confidence Statistical Significance 0.9835 Supporting Reference Compounds 905 E-value 7656.39
Click to view 3D structure	Serine/threonine-protein kinase D3	O94806	Humans	Predicted (SEA)	Prediction Confidence Score 0.15 Applicability Domain 0.164 Low confidence Statistical Significance 0.9812 Supporting Reference Compounds 628 E-value 7638.8
Click to view 3D structure	Hepatocyte growth factor receptor	P08581	Humans	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.164 Low confidence Statistical Significance 0.9904 Supporting Reference Compounds 934 E-value 7710.5
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.164 Low confidence Statistical Significance 0.9911 Supporting Reference Compounds 1029 E-value 7715.64
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.164 Low confidence Statistical Significance 0.9895 Supporting Reference Compounds 1017 E-value 7702.87
Click to view 3D structure	Casein kinase I isoform delta	P48730	Humans	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.164 Low confidence Statistical Significance 0.9846 Supporting Reference Compounds 637 E-value 7664.72
Click to view 3D structure	Cyclin-dependent kinase 5	Q00535	Humans	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.164 Low confidence Statistical Significance 0.9885 Supporting Reference Compounds 779 E-value 7695.78
Click to view 3D structure	Cyclin-dependent kinase 1	P06493	Humans	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.164 Low confidence Statistical Significance 0.9871 Supporting Reference Compounds 715 E-value 7684.42
Click to view 3D structure	Serine/threonine-protein kinase PAK 4	O96013	Humans	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.164 Low confidence Statistical Significance 0.9878 Supporting Reference Compounds 728 E-value 7689.79
Click to view 3D structure	BDNF/NT-3 growth factors receptor	Q16620	Humans	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.164 Low confidence Statistical Significance 0.9871 Supporting Reference Compounds 721 E-value 7684.5
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit alpha	P17612	Humans	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.164 Low confidence Statistical Significance 0.9909 Supporting Reference Compounds 735 E-value 7714.39
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.164 Low confidence Statistical Significance 0.9901 Supporting Reference Compounds 967 E-value 7707.85
Click to view 3D structure	Acetylcholinesterase	P07140	Drosophila melanogaster	Predicted (SEA)	Prediction Confidence Score 0.178 Applicability Domain 0.211 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 2 E-value 11.1324
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.157 Applicability Domain 0.189 Low confidence Statistical Significance 0.9894 Supporting Reference Compounds 793 E-value 7702.17
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.155 Applicability Domain 0.176 Low confidence Statistical Significance 0.9815 Supporting Reference Compounds 906 E-value 7641.29
Click to view 3D structure	Mitogen-activated protein kinase 8	P45983	Humans	Predicted (SEA)	Prediction Confidence Score 0.155 Applicability Domain 0.164 Low confidence Statistical Significance 0.9819 Supporting Reference Compounds 782 E-value 7643.94
Click to view 3D structure	Mitogen-activated protein kinase 9	P45984	Humans	Predicted (SEA)	Prediction Confidence Score 0.155 Applicability Domain 0.164 Low confidence Statistical Significance 0.9796 Supporting Reference Compounds 758 E-value 7626.03
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.154 Applicability Domain 0.176 Low confidence Statistical Significance 0.9885 Supporting Reference Compounds 1157 E-value 7695.08
Click to view 3D structure	Dual specificity protein kinase CLK2	P49760	Humans	Predicted (SEA)	Prediction Confidence Score 0.154 Applicability Domain 0.176 Low confidence Statistical Significance 0.978 Supporting Reference Compounds 727 E-value 7613.73
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	Prediction Confidence Score 0.154 Applicability Domain 0.176 Low confidence Statistical Significance 0.9768 Supporting Reference Compounds 742 E-value 7604.16
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 3	O43781	Humans	Predicted (SEA)	Prediction Confidence Score 0.154 Applicability Domain 0.176 Low confidence Statistical Significance 0.9682 Supporting Reference Compounds 412 E-value 7537.13
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	Prediction Confidence Score 0.152 Applicability Domain 0.164 Low confidence Statistical Significance 0.9849 Supporting Reference Compounds 1010 E-value 7667.37
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.152 Applicability Domain 0.164 Low confidence Statistical Significance 0.9915 Supporting Reference Compounds 1660 E-value 7718.59
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.189 Low confidence Statistical Significance 0.9947 Supporting Reference Compounds 825 E-value 7743.66
Click to view 3D structure	Cytochrome P450 2C8	P10632	Humans	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.189 Low confidence Statistical Significance 0.9852 Supporting Reference Compounds 305 E-value 7670.09