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
RefMet Name:	Boscalid
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
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Anilides
ClassyFire direct parent:	Aromatic anilides
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc(c(c1)c1ccc(cc1)Cl)NC(=O)c1cccnc1Cl
Studies:	Available studies (via RefMet name)

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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
EPA CompTox DB:	DTXCID4014392
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
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.