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> Main
CHEBI:47032 - 1,4-dioxane
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ChEBI Ontology
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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
Supplier Information
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Formula
C4H8O2
Net Charge
0
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
View more via ChEBI Ontology
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
Synonyms
Sources
1,4-DIETHYLENE DIOXIDE
PDBeChem
1,4-dioxacyclohexane
ChemIDplus
1,4-Dioxan
NIST Chemistry WebBook
1,4-Dioxane
KEGG COMPOUND
di(ethylene oxide)
ChemIDplus
Dioxan-1,4
ChemIDplus
dioxane-1,4
ChemIDplus
glycol ethylene ether
ChemIDplus
p-Dioxane
KEGG COMPOUND
tetrahydro-1,4-dioxin
NIST Chemistry WebBook
tetrahydro-
p
-dioxin
ChemIDplus
tetrahydro-
para
-dioxin
ChemIDplus
Manual Xrefs
Databases
1,4-Dioxane
Wikipedia
1638
PPDB
C14440
KEGG COMPOUND
DB03316
DrugBank
DIO
PDBeChem
LSM-37087
LINCS
View more database links
Registry Numbers
Types
Sources
102551
Reaxys Registry Number
Reaxys
102551
Beilstein Registry Number
Beilstein
123-91-1
CAS Registry Number
KEGG COMPOUND
123-91-1
CAS Registry Number
NIST Chemistry WebBook
123-91-1
CAS Registry Number
ChemIDplus
Citations
Types
Sources
14550759
PubMed citation
Europe PMC
18044507
PubMed citation
Europe PMC
20598439
PubMed citation
Europe PMC
Last Modified
09 January 2024