Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67962
Common Name:	Carfentrazone-ethyl
Systematic Name:	ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluoro-phenyl]propanoate
Synonyms:	Kuaimieling; Spotlight; Aurora; Spotlight 24EC; Aurora (pesticide) [PubChem Synonyms]
Exact Mass:	411.0364 (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:	C15H14Cl2F3N3O3
InChIKey:	MLKCGVHIFJBRCD-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azoles [C0000436]
ClassyFire subclass:	Triazoles [C0000099]
ClassyFire direct parent:	Phenyl-1,2,4-triazoles [C0003314]
Massbank MS spectra:	View MS spectra
SMILES:	CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1c(=O)n(c(C)n1)C(F)F)Cl
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	86222
HMDB ID:	HMDB0249673
KEGG ID:	C11094
EPA CompTox DB:	DTXCID2012532
Plant Metabolite Hub(Pmhub):	MS000002187

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