Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50010
Common Name:	N,N-diethyl-m-toluamide
Systematic Name:	N,N-diethyl-3-methylbenzamide
RefMet Name:	N,N-Diethyl-m-toluamide
Synonyms:	3-methyl-N,N-diethylbenzamide; DEET; Diethyltoluamide; N,N-Diethyl-m-toluamide; deet; diethyl toluamide [PubChem Synonyms]
Exact Mass:	191.1310 (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:	C12H17NO
InChIKey:	MMOXZBCLCQITDF-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Toluenes
ClassyFire direct parent:	N,N-dialkyl-m-toluamides
Massbank MS spectra:	View MS spectra
SMILES:	CCN(CC)C(=O)c1cccc(C)c1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4284
CHEBI ID:	7071
HMDB ID:	HMDB0250930
KEGG ID:	C10935
EPA CompTox DB:	DTXCID601995
Marine Natural Products DB:	CMNPD29128
Plant Metabolite Hub(Pmhub):	MS000000041

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.