Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	153713
Common Name:	Boscalid
Systematic Name:	2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide
Synonyms:	Endura [PubChem Synonyms]
Exact Mass:	342.0327 (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:	C18H12Cl2N2O
InChIKey:	WYEMLYFITZORAB-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Anilides [C0000285]
ClassyFire direct parent:	Aromatic anilides [C0004712]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc(c(c1)c1ccc(cc1)Cl)NC(=O)c1cccnc1Cl
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	213013
CHEBI ID:	81822
HMDB ID:	HMDB0249353
Drugbank ID:	DB12792
CHEMBL ID:	CHEMBL1076544
Plant Metabolite Hub(Pmhub):	MS000001987

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