Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51372
Common Name:	Oxirane
Systematic Name:	oxirane
Synonyms:	1,2-Epoxyaethan; 1,2-epoxyethane; Aethylenoxid; Amprolene; Anprolene; Anproline; Dihydrooxirene; Dimethylene oxide; ETO; Oxacyclopropane; Oxane; Oxidoethane; Oxyfume; epoxyethane; ethene oxide; oxyde d'ethylene [PubChem Synonyms]
Exact Mass:	44.0262 (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:	C2H4O
InChIKey:	IAYPIBMASNFSPL-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Epoxides [C0000159]
ClassyFire subclass:	Epoxides [C0000159]
ClassyFire direct parent:	Aliphatic heteromonocyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	C1CO1
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6354
CHEBI ID:	27561
HMDB ID:	HMDB0255987
Plant Metabolite Hub(Pmhub):	MS000019214

Calculated physicochemical properties (?):

Heavy Atoms:	3
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	39.59 Å3 molecule-1
Toplogical Polar Sufrace Area:	12.53 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	1
logP:	0.59
Molar Refractivity:	11.80
Fraction sp3 Carbons:	1.00
sp3 Carbons:	2

Human Pathway links:

REACTOME pathways containing this metabolite

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