Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53081
Common Name:	Clorgyline
Systematic Name:	N-[3-(2,4-dichlorophenoxy)propyl]-N-methylprop-2-yn-1-amine
RefMet Name:	Clorgyline
Synonyms:	Clorgyline; M & B 9302; M and B 9302; M&B 9302; N-(3-(2,4-dichlorophenoxy)propyl)-N-methyl-2-propynylamine; N-methyl-N-propargyl-3-(2,4-dichlorophenoxy)propylamine [PubChem Synonyms]
Exact Mass:	271.0531 (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:	C13H15Cl2NO
InChIKey:	BTFHLQRNAMSNLC-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Halobenzenes [C0000035]
ClassyFire direct parent:	Dichlorobenzenes [C0002564]
SMILES:	C#CCN(C)CCCOc1ccc(cc1Cl)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4380
CHEBI ID:	3763
HMDB ID:	HMDB0250365
MetaCyc ID:	CPD-7656
EPA CompTox DB:	DTXCID9028419
Plant Metabolite Hub(Pmhub):	MS000022501

Calculated physicochemical properties (?):

Heavy Atoms:	17
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	6
van der Waals Molecular volume:	247.21 Å3 molecule-1
Toplogical Polar Sufrace Area:	12.47 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	4.18
Molar Refractivity:	74.37
Fraction sp3 Carbons:	0.38
sp3 Carbons:	5

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