Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56280
Common Name:	Triflumuron
Systematic Name:	2-chloro-N-{[4-(trifluoromethoxy)phenyl]carbamoyl}benzamide
RefMet Name:	Triflumuron
Synonyms:	1-(o-chlorobenzoyl)-3-(p-(trifluoromethoxy)phenyl)urea; 2-chloro-N-({[4-(trifluoromethoxy)phenyl]amino}carbonyl)benzamide; Triflumuron [PubChem Synonyms]
Exact Mass:	358.0332 (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:	C15H10ClF3N2O3
InChIKey:	XAIPTRIXGHTTNT-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	N-phenylureas
ClassyFire direct parent:	N-benzoyl-N'-phenylureas
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc(c(c1)C(=O)NC(=O)Nc1ccc(cc1)OC(F)(F)F)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	47445
CHEBI ID:	39388
HMDB ID:	HMDB0259200
KEGG ID:	C18615
EPA CompTox DB:	DTXCID3014355
Plant Metabolite Hub(Pmhub):	MS000002868

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.