Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67991
Common Name:	Diethofencarb
Systematic Name:	isopropyl N-(3,4-diethoxyphenyl)carbamate
RefMet Name:	Diethofencarb
Synonyms:	powmil; Powmyl WP; Diethofencarb [ISO]; Isopropyl 3,4-diethoxycarbanilate [PubChem Synonyms]
Exact Mass:	267.1471 (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:	C14H21NO4
InChIKey:	LNJNFVJKDJYTEU-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenylcarbamic acid esters [C0004714]
ClassyFire direct parent:	Phenylcarbamic acid esters [C0004714]
MoNA MS spectra:	View MS spectra
SMILES:	CCOc1ccc(cc1OCC)NC(=O)OC(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	91742
KEGG ID:	C11077
EPA CompTox DB:	DTXCID3017527
Plant Metabolite Hub(Pmhub):	MS000022105

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