3,15-Dioxa-8,9,10-trithia-4,14-d isilaheptadecane, 4,4,14,14-tetraethoxy- (CED0128968)

Record Information

Version

1.0

Creation Date

2016-05-19 04:02:57 UTC

Update Date

2026-08-22 17:25:08 UTC

SynCED ID

CED0128968

Secondary Accession Numbers

CHEM012841

Identification

Common Name

3,15-Dioxa-8,9,10-trithia-4,14-d isilaheptadecane, 4,4,14,14-tetraethoxy-

Class

Small Molecule

Description

3,15-Dioxa-8,9,10-trithia-4,14-d isilaheptadecane, 4,4,14,14-tetraethoxy- belongs to the organic cyanides, a subclass of organonitrogen compounds within the organic compounds. This compound has the chemical formula C4H5N and an average molecular weight of 67.09 g/mol. It has been identified as being found in or released from one recorded source: Electrical & Electronic Equipment (Television Systems).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄H₅N

Average Molecular Mass

67.091 g/mol

Monoisotopic Mass

67.042 g/mol

CAS Registry Number

56706-11-7

IUPAC Name

cyclopropanecarbonitrile

Traditional Name

cyclopropanecarbonitrile

SMILES

N#CC1CC1

InChI Identifier

InChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2

InChI Key

AUQDITHEDVOTCU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Organic cyanides

Direct Parent

Nitriles

Alternative Parents

Substituents

Nitrile
Carbonitrile
Organopnictogen compound
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	30.2 g/L	ALOGPS
logP	0.92	ALOGPS
logP	0.61	ChemAxon
logS	-0.35	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.79 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	19.02 m³·mol⁻¹	ChemAxon
Polarizability	7.24 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-9000000000-be437e554a4f6aeac709	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-9000000000-2466f58f32269f007c57	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-0072fe3d34ee4142dffe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-9000000000-68e4b539cd92b0cc3120	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-9000000000-ba62a2e4a4364ded5b30	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0uy0-9000000000-18581fd4425e712c87d9	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
183.0 Log mg/kg [100:330]	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	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
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
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
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
CEDs000537	Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000602	Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.	Agriculture & land management	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000607	Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.	Agriculture & land management	PubChem
CEDs000608	Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.	Agriculture & land management	PubChem
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	PubChem
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	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
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

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	Dipeptidyl peptidase 4	P27487	Humans	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.171 Low confidence Statistical Significance 0.9043 Supporting Reference Compounds 129 E-value 7039.67
Click to view 3D structure	Dipeptidyl peptidase 2	Q9UHL4	Humans	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.171 Low confidence Statistical Significance 0.6986 Supporting Reference Compounds 41 E-value 5438.7
Click to view 3D structure	Dipeptidyl peptidase 8	Q6V1X1	Humans	Predicted (SEA)	Prediction Confidence Score 0.148 Applicability Domain 0.171 Low confidence Statistical Significance 0.7945 Supporting Reference Compounds 57 E-value 6185.43
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	Prediction Confidence Score 0.144 Applicability Domain 0.15 Low confidence Statistical Significance 0.9608 Supporting Reference Compounds 173 E-value 7479.75
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	Prediction Confidence Score 0.144 Applicability Domain 0.15 Low confidence Statistical Significance 0.9461 Supporting Reference Compounds 129 E-value 7365.24
Click to view 3D structure	Prolyl endopeptidase FAP	Q12884	Humans	Predicted (SEA)	Prediction Confidence Score 0.143 Applicability Domain 0.152 Low confidence Statistical Significance 0.7927 Supporting Reference Compounds 41 E-value 6170.95
Click to view 3D structure	Spermidine synthase	Q6QA75	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.143 Applicability Domain 0.143 Low confidence Statistical Significance 0.0018 Supporting Reference Compounds 1 E-value 13.7793
Click to view 3D structure	Spermidine synthase	Q4CXJ6	Trypanosoma cruzi (strain CL Brener)	Predicted (SEA)	Prediction Confidence Score 0.143 Applicability Domain 0.143 Low confidence Statistical Significance 0.0018 Supporting Reference Compounds 1 E-value 13.7793
Click to view 3D structure	Spermidine synthase	Q9NFS5	Plasmodium falciparum	Predicted (SEA)	Prediction Confidence Score 0.143 Applicability Domain 0.143 Low confidence Statistical Significance 0.0018 Supporting Reference Compounds 1 E-value 13.7793
Click to view 3D structure	Dipeptidyl peptidase 9	Q86TI2	Humans	Predicted (SEA)	Prediction Confidence Score 0.142 Applicability Domain 0.171 Low confidence Statistical Significance 0.8642 Supporting Reference Compounds 55 E-value 6728.12
Click to view 3D structure	Prolyl endopeptidase FAP	P97321	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.139 Applicability Domain 0.156 Low confidence Statistical Significance 0.6426 Supporting Reference Compounds 15 E-value 5002.51
Click to view 3D structure	Prolyl endopeptidase	P48147	Humans	Predicted (SEA)	Prediction Confidence Score 0.138 Applicability Domain 0.146 Low confidence Statistical Significance 0.7675 Supporting Reference Compounds 37 E-value 5974.77
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	Prediction Confidence Score 0.136 Applicability Domain 0.15 Low confidence Statistical Significance 0.9806 Supporting Reference Compounds 167 E-value 7633.66
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.134 Applicability Domain 0.158 Low confidence Statistical Significance 0.997 Supporting Reference Compounds 562 E-value 7761.49
Click to view 3D structure	Beta Lactamase	Q932Y6	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.132 Applicability Domain 0.146 Low confidence Statistical Significance 0.9628 Supporting Reference Compounds 91 E-value 7495.4
Click to view 3D structure	Tyrosine-protein kinase JAK2	O60674	Humans	Predicted (SEA)	Prediction Confidence Score 0.131 Applicability Domain 0.153 Low confidence Statistical Significance 0.9966 Supporting Reference Compounds 1022 E-value 7758.84
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	Prediction Confidence Score 0.131 Applicability Domain 0.146 Low confidence Statistical Significance 0.9675 Supporting Reference Compounds 127 E-value 7531.99
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	Prediction Confidence Score 0.131 Applicability Domain 0.143 Low confidence Statistical Significance 0.9811 Supporting Reference Compounds 146 E-value 7638.18
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	Prediction Confidence Score 0.129 Applicability Domain 0.15 Low confidence Statistical Significance 0.9863 Supporting Reference Compounds 141 E-value 7678.58
Click to view 3D structure	Cytochrome P450 11B1, mitochondrial	P15538	Humans	Predicted (SEA)	Prediction Confidence Score 0.129 Applicability Domain 0.146 Low confidence Statistical Significance 0.9421 Supporting Reference Compounds 66 E-value 7333.94
Click to view 3D structure	Tyrosine-protein kinase JAK3	P52333	Humans	Predicted (SEA)	Prediction Confidence Score 0.129 Applicability Domain 0.153 Low confidence Statistical Significance 0.9974 Supporting Reference Compounds 961 E-value 7764.68
Click to view 3D structure	Tyrosine-protein kinase JAK1	P23458	Humans	Predicted (SEA)	Prediction Confidence Score 0.129 Applicability Domain 0.153 Low confidence Statistical Significance 0.9912 Supporting Reference Compounds 368 E-value 7716.18
Click to view 3D structure	Cytochrome P450 11B2, mitochondrial	P19099	Humans	Predicted (SEA)	Prediction Confidence Score 0.128 Applicability Domain 0.146 Low confidence Statistical Significance 0.9381 Supporting Reference Compounds 62 E-value 7302.96
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.128 Applicability Domain 0.143 Low confidence Statistical Significance 0.9809 Supporting Reference Compounds 207 E-value 7636.62
Click to view 3D structure	Cytochrome P450 11B2, mitochondrial	P30099	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.126 Applicability Domain 0.146 Low confidence Statistical Significance 0.5679 Supporting Reference Compounds 13 E-value 4421.45