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
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Benzoyl derivatives
ClassyFire direct parent:	Benzoylpyrazoles
Massbank 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
CHEBI ID:	81829
HMDB ID:	HMDB0041340
KEGG ID:	C18555
Chemspider ID:	85434
EPA CompTox DB:	DTXCID1031961
Plant Metabolite Hub(Pmhub):	MS000006917

Calculated physicochemical properties (?):

Heavy Atoms:	29
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	6
van der Waals Molecular volume:	371.77 Å3 molecule-1
Toplogical Polar Sufrace Area:	61.19 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	5
logP:	5.43
Molar Refractivity:	114.07
Fraction sp3 Carbons:	0.23
sp3 Carbons:	5

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.