(2 OR 5 OR 6)-METHOXY-3-METHYLPYRAZINE (MIXTURE OF ISOMERS) (CED0145155)

Record Information

Version

1.0

Creation Date

2016-05-19 02:14:13 UTC

Update Date

2026-08-23 16:58:51 UTC

SynCED ID

CED0145155

Secondary Accession Numbers

CHEM006475

Identification

Common Name

(2 OR 5 OR 6)-METHOXY-3-METHYLPYRAZINE (MIXTURE OF ISOMERS)

Class

Small Molecule

Description

(2 OR 5 OR 6)-METHOXY-3-METHYLPYRAZINE (MIXTURE OF ISOMERS) belongs to the pyrazines, a subclass of diazines within the organic compounds. This organoheterocyclic compound has the formula C7H10N2O and an average molecular weight of 138.17 g/mol. In industrial contexts, it is utilized as a nutrient and a flavouring agent. The compound is found in or released from two recorded sources: cigar cigarettes, categorized under household cleaning and consumer products, and the preparation of wine or sparkling wine, categorized under food, food processing and cookware.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇H₁₀N₂O

Average Molecular Mass

138.167 g/mol

Monoisotopic Mass

138.079 g/mol

CAS Registry Number

977044-49-7

IUPAC Name

2-ethyl-3-methoxypyrazine

Traditional Name

2-ethyl-3-methoxypyrazine

SMILES

CCC1=C(OC)N=CC=N1

InChI Identifier

InChI=1S/C7H10N2O/c1-3-6-7(10-2)9-5-4-8-6/h4-5H,3H2,1-2H3

InChI Key

DPCILIMHENXHQX-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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	123 g/L	ALOGPS
logP	1.64	ALOGPS
logP	0.81	ChemAxon
logS	-0.05	ALOGPS
pKa (Strongest Basic)	1.04	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.01 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	37.74 m³·mol⁻¹	ChemAxon
Polarizability	14.51 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 GC-MS	Predicted GC-MS Spectrum	splash10-0079-6900000000-05afb1430df307a1f31d	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-799bcf66742ebff7cbf3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-2900000000-69ae0434002c9bf95961	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pbc-9100000000-96070d62fe104e938193	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-07b4d0233567e63c940d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9700000000-3d013151967ddfee856b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zfr-9000000000-1a9a805f66c5dfc67c98	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-797afe6824f01f278b69	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-2900000000-64a632f9b21cb79c5314	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0k96-9100000000-74b08ab8d6b84725fc86	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-1900000000-aa8657e3ec178d890e18	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-9600000000-7f1d199955e9158f5bf6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zfu-9000000000-87ab424fc97de457cc70	Not Available	View Spectrum
MS	MS Spectrum	splash10-0079-7900000000-8fa2ea6f69700055de01	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
742.0 Log mg/kg [420:1300]	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
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	Not Available
CEDs000549	Preparation Of Wine Or Sparkling Wine?The preparation of wine or sparkling wine involves various stages, including fermentation, aging, and bottling, which can introduce potential sources of synthetic chemical contamination.	Food, food processing & cookware	Not Available
CEDs000556	Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.	Household cleaning & consumer products	Not Available
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	Not Available
CEDs000578	Making Cigars?The process of making cigars involves several steps, including the cultivation of tobacco, fermentation, and the application of various additives to enhance flavor and preservation.	Industrial manufacturing & chemical processing	Not Available
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	Not Available
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	Not Available
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	Not Available
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	Not Available
CEDs000671	Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.	Aviation & Aerospace	Not Available
CEDs000673	Unmanned Aerial Vehicles?Unmanned Aerial Vehicles (UAVs), commonly known as drones, utilize various synthetic chemicals in their manufacturing, operation, and maintenance processes.	Aviation & Aerospace	Not Available
CEDs000743	Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.	Wastewater, sanitation & biosolids	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	Dihydrofolate reductase	P0ABQ4	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.244 Low confidence Statistical Significance 0.0329 Supporting Reference Compounds 92 E-value 256.357
Click to view 3D structure	Glycogen synthase kinase-3 alpha	P49840	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.273 Low confidence Statistical Significance 0.5771 Supporting Reference Compounds 754 E-value 4492.52
Click to view 3D structure	Casein kinase I isoform delta	P48730	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.273 Low confidence Statistical Significance 0.5223 Supporting Reference Compounds 637 E-value 4066.3
Click to view 3D structure	Cyclin-dependent kinase 5	Q00535	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.273 Low confidence Statistical Significance 0.5667 Supporting Reference Compounds 779 E-value 4411.72
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit alpha	P17612	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.273 Low confidence Statistical Significance 0.5609 Supporting Reference Compounds 735 E-value 4366.25
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.279 Low confidence Statistical Significance 0.2811 Supporting Reference Compounds 825 E-value 2188.26
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.278 Low confidence Statistical Significance 0.4331 Supporting Reference Compounds 1130 E-value 3371.57
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.278 Low confidence Statistical Significance 0.394 Supporting Reference Compounds 793 E-value 3067.65
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.278 Low confidence Statistical Significance 0.6262 Supporting Reference Compounds 1245 E-value 4875.0
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.273 Low confidence Statistical Significance 0.5571 Supporting Reference Compounds 1157 E-value 4337.06
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.25 Low confidence Statistical Significance 0.7406 Supporting Reference Compounds 1538 E-value 5765.51
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.273 Low confidence Statistical Significance 0.5607 Supporting Reference Compounds 967 E-value 4365.24
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.273 Low confidence Statistical Significance 0.5436 Supporting Reference Compounds 906 E-value 4231.73
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.273 Low confidence Statistical Significance 0.6297 Supporting Reference Compounds 1301 E-value 4902.09
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.273 Low confidence Statistical Significance 0.6208 Supporting Reference Compounds 1130 E-value 4833.19
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.279 Low confidence Statistical Significance 0.7877 Supporting Reference Compounds 1498 E-value 6132.49
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.273 Low confidence Statistical Significance 0.6799 Supporting Reference Compounds 1660 E-value 5293.2
Click to view 3D structure	Interleukin-1 receptor-associated kinase 4	Q9NWZ3	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.273 Low confidence Statistical Significance 0.5266 Supporting Reference Compounds 682 E-value 4099.62
Click to view 3D structure	Cyclin-dependent kinase 1	P06493	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.273 Low confidence Statistical Significance 0.5335 Supporting Reference Compounds 715 E-value 4153.65
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.273 Low confidence Statistical Significance 0.6097 Supporting Reference Compounds 1029 E-value 4746.39
Click to view 3D structure	Insulin receptor	P06213	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.273 Low confidence Statistical Significance 0.5643 Supporting Reference Compounds 772 E-value 4393.19
Click to view 3D structure	Rho-associated protein kinase 1	Q13464	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.273 Low confidence Statistical Significance 0.5805 Supporting Reference Compounds 834 E-value 4519.23
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.273 Low confidence Statistical Significance 0.5713 Supporting Reference Compounds 797 E-value 4447.6
Click to view 3D structure	RAC-beta serine/threonine-protein kinase	P31751	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.273 Low confidence Statistical Significance 0.5069 Supporting Reference Compounds 631 E-value 3945.87
Click to view 3D structure	Serine/threonine-protein kinase PAK 1	Q13153	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.273 Low confidence Statistical Significance 0.5061 Supporting Reference Compounds 595 E-value 3939.79