Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46893
Common Name:	2,6-Dimethylpyrazine
Systematic Name:	2,6-dimethylpyrazine
Synonyms:	[PubChem Synonyms]
Exact Mass:	108.0687 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C6H8N2
InChIKey:	HJFZAYHYIWGLNL-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazines [C0001346]
ClassyFire subclass:	Pyrazines [C0000067]
ClassyFire direct parent:	Pyrazines [C0000067]
SMILES:	Cc1cncc(C)n1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7938
HMDB ID:	HMDB0035248
Chemspider ID:	7650
EPA CompTox DB:	DTXCID3027619
Plant Metabolite Hub(Pmhub):	MS000006773
PhytoHub ID:	PHUB002351

Calculated physicochemical properties (?):

Heavy Atoms:	8
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	0
van der Waals Molecular volume:	103.18 Å3 molecule-1
Toplogical Polar Sufrace Area:	25.78 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	1.09
Molar Refractivity:	31.51
Fraction sp3 Carbons:	0.33
sp3 Carbons:	2

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y