1,4-dioxane (CHEBI:47032)

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ChEBI Name	1,4-dioxane

ChEBI ID	CHEBI:47032

Definition	A dioxane with oxygen atoms at positions 1 and 4.

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:41951, CHEBI:46925, CHEBI:34064

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Formula

C4H8O2

Net Charge

Average Mass

88.10512

Monoisotopic Mass

88.05243

InChI

InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2

InChIKey

RYHBNJHYFVUHQT-UHFFFAOYSA-N

SMILES

C1COCCO1

Roles Classification
Chemical Role(s):	NMR chemical shift reference compound Any compound that produces a peak used to reference an NMR spectrum during data pre-processing. non-polar solvent

Biological Role(s):	carcinogenic agent A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities. metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.

Application(s):	NMR chemical shift reference compound Any compound that produces a peak used to reference an NMR spectrum during data pre-processing. non-polar solvent

ChEBI Ontology
Outgoing	1,4-dioxane (CHEBI:47032) has role carcinogenic agent (CHEBI:50903) 1,4-dioxane (CHEBI:47032) has role metabolite (CHEBI:25212) 1,4-dioxane (CHEBI:47032) has role NMR chemical shift reference compound (CHEBI:228364) 1,4-dioxane (CHEBI:47032) has role non-polar solvent (CHEBI:48355) 1,4-dioxane (CHEBI:47032) is a dioxane (CHEBI:46923) 1,4-dioxane (CHEBI:47032) is a volatile organic compound (CHEBI:134179)

IUPAC Name

1,4-dioxane

Last Modified

09 January 2024