Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49328
Common Name:	Benzofenap
Systematic Name:	2-({4-[(2,4-dichloro-3-methylphenyl)carbonyl]-1,3-dimethyl-1H-pyrazol-5-yl}oxy)-1-(4-methylphenyl)ethan-1-one
RefMet Name:	Benzofenap
Synonyms:	[PubChem Synonyms]
Exact Mass:	430.0851 (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:	C22H20Cl2N2O3
InChIKey:	JDWQITFHZOBBFE-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoyl derivatives [C0000321]
ClassyFire direct parent:	Benzoylpyrazoles [C0004704]
MoNA MS spectra:	View MS spectra
SMILES:	Cc1ccc(cc1)C(=O)COc1c(c(C)nn1C)C(=O)c1ccc(c(C)c1Cl)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	94686
HMDB ID:	HMDB0041340
KEGG ID:	C18555
Chemspider ID:	85434
EPA CompTox DB:	DTXCID1031961
Plant Metabolite Hub(Pmhub):	MS000006917

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