Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67727
Common Name:	PENDIMETHALIN
Systematic Name:	N-(1-ethylpropyl)-3,4-dimethyl-2,6-dinitro-aniline
RefMet Name:	Pendimethalin
Synonyms:	Penoxaline; Prowl; Pendimethaline; Accotab; Herbadox [PubChem Synonyms]
Exact Mass:	281.1376 (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:	C13H19N3O4
InChIKey:	CHIFOSRWCNZCFN-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Aniline and substituted anilines [C0000284]
ClassyFire direct parent:	Dinitroanilines [C0003968]
Massbank MS spectra:	View MS spectra
SMILES:	CCC(CC)Nc1c(cc(C)c(C)c1[N+](=O)[O-])[N+](=O)[O-]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	38479
CHEBI ID:	83569
HMDB ID:	HMDB0256221
KEGG ID:	C11019
Plant Metabolite Hub(Pmhub):	MS000001822

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