Marvin  11070717352D          

  6  6  0  0  0  0            999 V2000
   -1.8082    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082   -0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793   -0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938    0.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938   -0.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  1  2  1  0  0  0  0
  2  6  1  0  0  0  0
  6  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <ID>
CHEBI:47032

> <NAME>
1,4-dioxane

> <DEFINITION>
A dioxane with oxygen atoms at positions 1 and 4.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:41951; CHEBI:46925; CHEBI:34064

> <SYNONYM>
tetrahydro-para-dioxin; tetrahydro-p-dioxin; tetrahydro-1,4-dioxin; p-Dioxane; glycol ethylene ether; dioxane-1,4; Dioxan-1,4; di(ethylene oxide); 1,4-Dioxane; 1,4-Dioxan; 1,4-dioxacyclohexane; 1,4-DIETHYLENE DIOXIDE

> <IUPAC_NAME>
1,4-dioxane

> <FORMULA>
C4H8O2

> <MASS>
88.10512

> <MONOISOTOPIC_MASS>
88.05243

> <CHARGE>
0

> <SMILES>
C1COCCO1

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

> <INCHIKEY>
RYHBNJHYFVUHQT-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
102551

> <CAS_REGISTRY_NUMBER>
123-91-1

> <REAXYS_REGISTRY_NUMBER>
102551

> <CHEMIDPLUS>
123-91-1

> <DRUGBANK_ACCESSION>
DB03316

> <KEGG_COMPOUND_ACCESSION>
C14440

> <LINCS_ACCESSION>
LSM-37087

> <NIST_CHEMISTRY_WEBBOOK>
123-91-1

> <PDBECHEM_ACCESSION>
DIO

> <WIKIPEDIA_ACCESSION>
1,4-Dioxane

> <PUBMED_CITATION>
14550759; 18044507; 20598439

$$$$