Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	47616
Common Name:	Acifluorfen
Systematic Name:	5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	360.9965 (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:	C14H7ClF3NO5
InChIKey:	NUFNQYOELLVIPL-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Diphenylethers
ClassyFire direct parent:	Diphenylethers
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(c(cc1C(F)(F)F)Cl)Oc1ccc(c(c1)C(=O)O)N(=O)=O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	44073
HMDB ID:	HMDB0037112
Chemspider ID:	40113
MetaCyc ID:	ACIFLUORFEN
EPA CompTox DB:	DTXCID6022
Plant Metabolite Hub(Pmhub):	MS000001128

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.