Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55433
Common Name:	Quinoxaline
Systematic Name:	quinoxaline
Synonyms:	1,4-benzodiazine; 1,4-diazanaphthalene; 1,4-naphthyridine; Chinoxalin; benzo[a]pyrazine; benzoparadiazine; benzopyrazine [PubChem Synonyms]
Exact Mass:	130.0531 (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:	C8H6N2
InChIKey:	XSCHRSMBECNVNS-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazanaphthalenes [C0004788]
ClassyFire subclass:	Benzodiazines [C0004789]
ClassyFire direct parent:	Quinoxalines [C0000486]
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)nccn2
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7045
CHEBI ID:	36616
HMDB ID:	HMDB0257053
EPA CompTox DB:	DTXCID5029392
Plant Metabolite Hub(Pmhub):	MS000007763

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	0
van der Waals Molecular volume:	109.24 Å3 molecule-1
Toplogical Polar Sufrace Area:	25.78 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	1.63
Molar Refractivity:	39.54
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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