Propanenitrile, 3-(trimethoxysilyl)- (CED0059305)

Record Information

Version

1.0

Creation Date

2016-05-19 03:35:01 UTC

Update Date

2026-08-23 07:07:29 UTC

SynCED ID

CED0059305

Secondary Accession Numbers

CHEM011232

Identification

Common Name

Propanenitrile, 3-(trimethoxysilyl)-

Class

Small Molecule

Description

Propanenitrile, 3-(trimethoxysilyl)- is an organic compound with the formula C6H13NO3Si and an average molecular weight of 175.26 g/mol. Propanenitrile, 3-(trimethoxysilyl)- belongs to the organosilicon compounds, a subclass of organometalloid compounds within the organic compounds. This substance has been identified in four recorded sources, including household cleaning and consumer products such as ash trays, drinking water and water supply, and electrical and electronic equipment, specifically power cables and antennas. The recorded route of exposure for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₁₃NO₃Si

Average Molecular Mass

175.259 g/mol

Monoisotopic Mass

175.066 g/mol

CAS Registry Number

2526-62-7

IUPAC Name

3-(trimethoxysilyl)propanenitrile

Traditional Name

3-(trimethoxysilyl)propanenitrile

SMILES

CO[Si](CCC#N)(OC)OC

InChI Identifier

InChI=1S/C6H13NO3Si/c1-8-11(9-2,10-3)6-4-5-7/h4,6H2,1-3H3

InChI Key

KVUMYOWDFZAGPN-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
Nitrile
Carbonitrile
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic salt
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	15.6 g/L	ALOGPS
logP	0.61	ALOGPS
logP	0.16	ChemAxon
logS	-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	5	ChemAxon
Refractivity	36.35 m³·mol⁻¹	ChemAxon
Polarizability	17.05 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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	splash10-004i-0900000000-c54071fc3e034ad1e629	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0arr-2900000000-a296e82278c2c23e6647	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0lmu-6900000000-4c27724861ccc899fb53	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-006x-1900000000-e852c91a8cd418e7305b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-4900000000-47374e8fb45606e3fa80	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-9100000000-8674845a2f44093e6d49	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2781.0 Log mg/kg [1600:4900]	Rat	LD50	oral	predicted	Not Available	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	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
CEDs000506	Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.	Electrical & Electronic Equipment	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	Not Available
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	Not Available
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	Not Available
CEDs000529	Power Cables?Power cables are used to transmit electrical energy and are typically composed of conductive materials, insulation, and protective coatings.	Electrical & Electronic Equipment	Not Available
CEDs000554	Ash Trays?Ash trays, commonly used for the disposal of cigarette butts and ash, can be a source of synthetic chemical contamination due to the presence of various toxic compounds in tobacco smoke.	Household cleaning & consumer products	Not Available
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	Not Available
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	Not Available
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	Not Available
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	Not Available
CEDs000727	Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.	Paper, pulp & fiber products	Not Available
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	Not Available
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	Not Available
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	Not Available

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	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.2 Low confidence Statistical Significance 0.9766 Supporting Reference Compounds 1157 E-value 7602.52
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.166 Applicability Domain 0.2 Low confidence Statistical Significance 0.969 Supporting Reference Compounds 906 E-value 7543.28
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.166 Applicability Domain 0.304 Statistical Significance 0.8806 Supporting Reference Compounds 315 E-value 6855.4
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	Prediction Confidence Score 0.162 Applicability Domain 0.178 Low confidence Statistical Significance 0.8519 Supporting Reference Compounds 141 E-value 6631.9
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	Prediction Confidence Score 0.162 Applicability Domain 0.178 Low confidence Statistical Significance 0.8192 Supporting Reference Compounds 129 E-value 6377.25
Click to view 3D structure	Papain	P00784	Carica papaya	Predicted (SEA)	Prediction Confidence Score 0.162 Applicability Domain 0.178 Low confidence Statistical Significance 0.3591 Supporting Reference Compounds 35 E-value 2795.57
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	Prediction Confidence Score 0.159 Applicability Domain 0.178 Low confidence Statistical Significance 0.8808 Supporting Reference Compounds 173 E-value 6857.12
Click to view 3D structure	Procathepsin L	P25975	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.159 Applicability Domain 0.163 Low confidence Statistical Significance 0.2355 Supporting Reference Compounds 12 E-value 1833.12
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	Prediction Confidence Score 0.158 Applicability Domain 0.2 Low confidence Statistical Significance 0.9724 Supporting Reference Compounds 742 E-value 7569.82
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.157 Applicability Domain 0.179 Low confidence Statistical Significance 0.9895 Supporting Reference Compounds 1301 E-value 7703.49
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	Prediction Confidence Score 0.157 Applicability Domain 0.163 Low confidence Statistical Significance 0.906 Supporting Reference Compounds 167 E-value 7053.37
Click to view 3D structure	Glycogen synthase kinase-3 alpha	P49840	Humans	Predicted (SEA)	Prediction Confidence Score 0.154 Applicability Domain 0.179 Low confidence Statistical Significance 0.981 Supporting Reference Compounds 754 E-value 7636.77
Click to view 3D structure	Tyrosine-protein kinase JAK3	P52333	Humans	Predicted (SEA)	Prediction Confidence Score 0.153 Applicability Domain 0.179 Low confidence Statistical Significance 0.9859 Supporting Reference Compounds 961 E-value 7675.47
Click to view 3D structure	Tyrosine-protein kinase JAK2	O60674	Humans	Predicted (SEA)	Prediction Confidence Score 0.153 Applicability Domain 0.179 Low confidence Statistical Significance 0.9851 Supporting Reference Compounds 1022 E-value 7668.77
Click to view 3D structure	Non-receptor tyrosine-protein kinase TYK2	P29597	Humans	Predicted (SEA)	Prediction Confidence Score 0.153 Applicability Domain 0.179 Low confidence Statistical Significance 0.98 Supporting Reference Compounds 657 E-value 7629.46
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.153 Applicability Domain 0.179 Low confidence Statistical Significance 0.9848 Supporting Reference Compounds 967 E-value 7666.59
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	Prediction Confidence Score 0.153 Applicability Domain 0.179 Low confidence Statistical Significance 0.9861 Supporting Reference Compounds 1029 E-value 7676.95
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	Prediction Confidence Score 0.153 Applicability Domain 0.179 Low confidence Statistical Significance 0.9892 Supporting Reference Compounds 797 E-value 7700.77
Click to view 3D structure	Ribosomal protein S6 kinase beta-1	P23443	Humans	Predicted (SEA)	Prediction Confidence Score 0.153 Applicability Domain 0.179 Low confidence Statistical Significance 0.9816 Supporting Reference Compounds 590 E-value 7641.84
Click to view 3D structure	Cyclin-dependent kinase 1	P06493	Humans	Predicted (SEA)	Prediction Confidence Score 0.153 Applicability Domain 0.179 Low confidence Statistical Significance 0.9806 Supporting Reference Compounds 715 E-value 7633.58
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	Prediction Confidence Score 0.153 Applicability Domain 0.179 Low confidence Statistical Significance 0.9902 Supporting Reference Compounds 1158 E-value 7709.02
Click to view 3D structure	Serine/threonine-protein kinase PLK1	P53350	Humans	Predicted (SEA)	Prediction Confidence Score 0.153 Applicability Domain 0.179 Low confidence Statistical Significance 0.9843 Supporting Reference Compounds 705 E-value 7662.62
Click to view 3D structure	Serine/threonine-protein kinase PAK 4	O96013	Humans	Predicted (SEA)	Prediction Confidence Score 0.153 Applicability Domain 0.179 Low confidence Statistical Significance 0.9816 Supporting Reference Compounds 728 E-value 7641.84
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit alpha	P17612	Humans	Predicted (SEA)	Prediction Confidence Score 0.153 Applicability Domain 0.179 Low confidence Statistical Significance 0.9863 Supporting Reference Compounds 735 E-value 7678.35
Click to view 3D structure	Ribosomal protein S6 kinase alpha-3	P51812	Humans	Predicted (SEA)	Prediction Confidence Score 0.153 Applicability Domain 0.179 Low confidence Statistical Significance 0.9823 Supporting Reference Compounds 733 E-value 7647.21