RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0043290
RefMet 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
Synonyms	PubChem Synonyms
Exact mass	430.085099 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C22H20Cl2N2O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	49328 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H20Cl2N2O3/c1-12-5-7-15(8-6-12)18(27)11-29-22-19(14(3)25-26(22)4)21(28)16-9-10-17(23)13(2)20(16)24/h5-10H,11H2,1-4H3
InChIKey	JDWQITFHZOBBFE-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1ccc(cc1)C(=O)COc1c(c(C)nn1C)C(=O)c1ccc(c(C)c1Cl)Cl Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Acetophenones
Distribution of Benzofenap in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Benzofenap
External Links
Pubchem CID	94686
ChEBI ID	81829
KEGG ID	C18555
HMDB ID	HMDB0041340
Chemspider ID	85434
EPA CompTox	DTXCID1031961
Spectral data for Benzofenap standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)