Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67762
Common Name:	FLUAZIFOP-BUTYL
Systematic Name:	butyl 2-[4-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenoxy]propanoate
RefMet Name:	Fluazifop-butyl
Synonyms:	Fluazifop butyl; Fusilade; Halokon; Onecide; Hache uno super [PubChem Synonyms]
Exact Mass:	383.1344 (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:	C19H20F3NO4
InChIKey:	VAIZTNZGPYBOGF-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	2-phenoxypropionic acid esters
ClassyFire direct parent:	2-phenoxypropionic acid esters
Massbank MS spectra:	View MS spectra
SMILES:	CCCCOC(=O)C(C)Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	50897
HMDB ID:	HMDB0252323
KEGG ID:	C11029
EPA CompTox DB:	DTXCID1014612
Plant Metabolite Hub(Pmhub):	MS000000791

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.