Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55634
Common Name:	Bis(2-chloroethyl)amine
Systematic Name:	2-chloro-N-(2-chloroethyl)ethanamine
RefMet Name:	Bis(2-chloroethyl)amine
Synonyms:	2,2'-dichlorodiethylamine; NH-Lost; bis(2-chloroethyl)amine; bis(chloroethyl)amine; nornitrogen mustard [PubChem Synonyms]
Exact Mass:	141.0112 (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:	C4H9Cl2N
InChIKey:	TXFLGZOGNOOEFZ-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds
ClassyFire class:	Organonitrogen compounds
ClassyFire subclass:	Nitrogen mustard compounds
ClassyFire direct parent:	Nitrogen mustard compounds
Massbank MS spectra:	View MS spectra
SMILES:	C(CNCCCl)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9533
CHEBI ID:	37599
HMDB ID:	HMDB0060688
Plant Metabolite Hub(Pmhub):	MS000025232

Calculated physicochemical properties (?):

Heavy Atoms:	7
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	119.18 Å3 molecule-1
Toplogical Polar Sufrace Area:	12.03 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	0
logP:	2.19
Molar Refractivity:	36.27
Fraction sp3 Carbons:	1.00
sp3 Carbons:	4

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.