Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52445
Common Name:	2-methoxyethanol
Systematic Name:	2-methoxyethanol
RefMet Name:	2-Methoxyethanol
Synonyms:	1-hydroxy-2-methoxyethane; 2-hydroxyethyl methyl ether; 2-methoxy-1-ethanol; 3-oxa-1-butanol; HOCH2CH2OCH3; Methyl cellosolve; beta-methoxyethanol; methyl oxitol; monomethyl ethylene glycol ether [PubChem Synonyms]
Exact Mass:	76.0524 (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:	C3H8O2
InChIKey:	XNWFRZJHXBZDAG-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Ethers
ClassyFire direct parent:	Dialkyl ethers
Massbank MS spectra:	View MS spectra
SMILES:	COCCO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8019
CHEBI ID:	46790
HMDB ID:	HMDB0245203
MetaCyc ID:	2-METHOXYETHANOL
EPA CompTox DB:	DTXCID804182

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.