1,4-Diethylene Dioxide

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4.

1,4-dioxanes

Organic compounds

Organoheterocyclic compounds

Dioxanes

1,4-dioxanes

Calculated Property

kind Value Source
logP -0.23 ALOGPS
logS 0.51 ALOGPS
Water Solubility 2.83e+02 g/l ALOGPS
logP -0.094 ChemAxon
IUPAC Name 1,4-dioxane ChemAxon
Traditional IUPAC Name dioxane ChemAxon
Molecular Weight 88.1051 ChemAxon
Monoisotopic Weight 88.0524295 ChemAxon
SMILES C1COCCO1 ChemAxon
Molecular Formula C4H8O2 ChemAxon
InChI InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2 ChemAxon
InChIKey InChIKey=RYHBNJHYFVUHQT-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 18.46 ChemAxon
Refractivity 22.09 ChemAxon
Polarizability 8.97 ChemAxon
Rotatable Bond Count 0 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 0 ChemAxon
pKa (strongest basic) -3.9 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Subtilisin Carlsberg : in Bacillus licheniformis
  • Tumor necrosis factor ligand superfamily member 13B : in Human
  • Epsin-1 : in Human
  • Structural polyprotein : in SINV
  • Transforming growth factor beta-3 : in Human