Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52447
Common Name:	Diethylene glycol
Systematic Name:	2-(2-hydroxyethoxy)ethanol
RefMet Name:	Diethylene glycol
Synonyms:	2,2'-dihydroxydiethyl ether; 2,2'-oxybisethanol; 2-(2-hydroxyethoxy)ethanol; 2-hydroxyethyl ether; Diethylenglykol; beta,beta'-dihydroxydiethyl ether; bis(2-hydroxyethyl) ether; bis(beta-hydroxyethyl) ether [PubChem Synonyms]
Exact Mass:	106.0630 (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:	C4H10O3
InChIKey:	MTHSVFCYNBDYFN-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Ethers [C0000254]
ClassyFire direct parent:	Dialkyl ethers [C0001167]
Massbank MS spectra:	View MS spectra
SMILES:	C(COCCO)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8117
CHEBI ID:	46807
HMDB ID:	HMDB0251245
KEGG ID:	C14689
EPA CompTox DB:	DTXCID20462
Plant Metabolite Hub(Pmhub):	MS000023917

Calculated physicochemical properties (?):

Heavy Atoms:	7
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	104.13 Å3 molecule-1
Toplogical Polar Sufrace Area:	49.69 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	0.13
Molar Refractivity:	26.95
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