Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45091
Common Name:	Diflubenzuron
Systematic Name:	3-(4-chlorophenyl)-1-[(2,6-difluorophenyl)carbonyl]urea
RefMet Name:	Diflubenzuron
Synonyms:	[PubChem Synonyms]
Exact Mass:	310.0321 (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:	C14H9ClF2N2O2
InChIKey:	QQQYTWIFVNKMRW-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	N-phenylureas [C0001935]
ClassyFire direct parent:	N-benzoyl-N'-phenylureas [C0004513]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(c(c(c1)F)C(=O)NC(=O)Nc1ccc(cc1)Cl)F
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	37123
CHEBI ID:	34703
HMDB ID:	HMDB0031778
KEGG ID:	C14427
Chemspider ID:	34065
EPA CompTox DB:	DTXCID204049
Plant Metabolite Hub(Pmhub):	MS000003408

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