Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67937
Common Name:	Mirasan
Systematic Name:	N-(3-chloro-4-methyl-phenyl)-N',N'-diethyl-ethane-1,2-diamine
RefMet Name:	Mirasan
Synonyms:	1,2-Ethanediamine, N'-(3-chloro-4-methylphenyl)-N,N-diethyl-; AC1Q3MLH; AC1L2P7Y [PubChem Synonyms]
Exact Mass:	240.1393 (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:	C13H21ClN2
InChIKey:	PYCSFZRHAYWHQB-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Toluenes [C0001091]
ClassyFire direct parent:	Aminotoluenes [C0003964]
SMILES:	CCN(CC)CCNc1ccc(C)c(c1)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	75648
KEGG ID:	C11716
EPA CompTox DB:	DTXCID40102350
Plant Metabolite Hub(Pmhub):	MS000022527

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