Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46716
Common Name:	Flumioxazin
Systematic Name:	2-[7-fluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2,3,4,5,6,7-hexahydro-1H-isoindole-1,3-dione
RefMet Name:	Flumioxazin
Synonyms:	[PubChem Synonyms]
Exact Mass:	354.1016 (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:	C19H15FN2O4
InChIKey:	FOUWCSDKDDHKQP-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzoxazines [C0001396]
ClassyFire subclass:	Benzoxazinones [C0001437]
ClassyFire direct parent:	Benzoxazinones [C0001437]
MoNA MS spectra:	View MS spectra
SMILES:	C#CCN1c2cc(c(cc2OCC1=O)F)N1C(=O)C2=C(CCCC2)C1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	92425
HMDB ID:	HMDB0034854
KEGG ID:	C11035
Chemspider ID:	83443
EPA CompTox DB:	DTXCID5012555
Plant Metabolite Hub(Pmhub):	MS000002291

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