Details of the Drug

General Information of Drug (ID: DMI36WC)

Drug Name
1,4-Diethylene Dioxide
Synonyms
1,4-DIOXANE; Dioxane; 123-91-1; p-Dioxane; 1,4-Diethylene dioxide; Diethylene ether; Dioxan; 1,4-Dioxacyclohexane; Dioxanne; Tetrahydro-p-dioxin; Di(ethylene oxide); Tetrahydro-1,4-dioxin; Dioxane-1,4; Diethylene dioxide; Glycol ethylene ether; 1,4-Dioxan; p-Dioxan; Dioxan-1,4; Dioxyethylene ether; Dioksan; Diokan; para-Dioxane; Tetrahydro-para-dioxin; Diossano-1,4; Dioxaan-1,4; p-Dioxin, tetrahydro-; Glycolethylenether; Dioksan [Polish]; Dioxanne [French]; RCRA waste number U108; p-Dioxan [Czech]; 1,4-Dioxanne; NCI-C03689
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 88.11
Logarithm of the Partition Coefficient (xlogp) -0.3
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C4H8O2
IUPAC Name
1,4-dioxane
Canonical SMILES
C1COCCO1
InChI
InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
InChIKey
RYHBNJHYFVUHQT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
31275
ChEBI ID
CHEBI:47032
CAS Number
123-91-1
UNII
J8A3S10O7S
DrugBank ID
DB03316
TTD ID
D08AMH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
B-cell-activating factor (TNFSF13B) TTWMIDN TN13B_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.