Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43162
Common Name:	Mechlorethamine
Systematic Name:	bis(2-chloroethyl)(methyl)amine
RefMet Name:	Mechlorethamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	155.0269 (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:	C5H11Cl2N
InChIKey:	HAWPXGHAZFHHAD-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds
ClassyFire class:	Organonitrogen compounds
ClassyFire subclass:	Nitrogen mustard compounds
ClassyFire direct parent:	Nitrogen mustard compounds
SMILES:	CN(CCCl)CCCl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4033
CHEBI ID:	28925
HMDB ID:	HMDB0015025
KEGG ID:	C07115
Chemspider ID:	3893
Plant Metabolite Hub(Pmhub):	MS000019463

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.