Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67735
Common Name:	C11069
Systematic Name:	methyl 5-(2-chloro-4-fluoro-phenoxy)-2-nitro-benzoate
Synonyms:	AC1L22TX; SureCN10786433; MC-6063; methyl 5-(2-chloro-4-fluorophenoxy)-2-nitrobenzoate [PubChem Synonyms]
Exact Mass:	325.0153 (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:	C14H9ClFNO5
InChIKey:	ROCVQRONLLDHFQ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Diphenylethers [C0004155]
ClassyFire direct parent:	Diphenylethers [C0004155]
SMILES:	COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)F
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	39975
KEGG ID:	C11069
Plant Metabolite Hub(Pmhub):	MS000022098

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