Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56275
Common Name:	Hexaflumuron
Systematic Name:	N-({[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]amino}carbonyl)-2,6-difluorobenzamide
RefMet Name:	Hexaflumuron
Synonyms:	1-(3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl)-3-(2,6-difluorobenzoyl)urea; Hexaflumuron [PubChem Synonyms]
Exact Mass:	459.9816 (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:	C16H8Cl2F6N2O3
InChIKey:	RGNPBRKPHBKNKX-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]
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(c(c(c1)F)C(=O)NC(=O)Nc1cc(c(c(c1)Cl)OC(C(F)F)(F)F)Cl)F
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	91741
CHEBI ID:	39383
HMDB ID:	HMDB0253130
EPA CompTox DB:	DTXCID1012620
Plant Metabolite Hub(Pmhub):	MS000026772

Calculated physicochemical properties (?):

Heavy Atoms:	29
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	7
van der Waals Molecular volume:	332.93 Å3 molecule-1
Toplogical Polar Sufrace Area:	67.43 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	6.04
Molar Refractivity:	91.91
Fraction sp3 Carbons:	0.12
sp3 Carbons:	2

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