1,4-Dioxane
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Basic Info
| Common Name | 1,4-Dioxane(F03427) |
| 2D Structure | |
| Description | 1,4-Dioxane (commonly referred to as simply ‘dioxane’) is used as a solvent in the manufacture of other chemicals and as a laboratory reagent. It is a trace contaminant of some chemicals used in cosmetics, detergents, and shampoos. (L1189) |
| FRCD ID | F03427 |
| CAS Number | 123-91-1 |
| PubChem CID | 31275 |
| Formula | C4H8O2 |
| IUPAC Name | 1,4-dioxane |
| InChI Key | RYHBNJHYFVUHQT-UHFFFAOYSA-N |
| InChI | InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2 |
| Canonical SMILES | C1COCCO1 |
| Isomeric SMILES | C1COCCO1 |
| Wikipedia | 1,4-Dioxane |
| Synonyms |
1,4-DIOXANE
Dioxane
p-Dioxane
123-91-1
1,4-Diethylene dioxide
Diethylene ether
Dioxan
Dioxanne
1,4-Dioxacyclohexane
Di(ethylene oxide)
|
| Classifies |
Pollutant
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Dioxanes |
| Subclass | 1,4-dioxanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,4-dioxanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Para-dioxane - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound |
| Description | 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. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 88.106 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 26.5 |
| Monoisotopic Mass | 88.052 |
| Exact Mass | 88.052 |
| XLogP | -0.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9762 |
| Human Intestinal Absorption | HIA+ | 0.9846 |
| Caco-2 Permeability | Caco2+ | 0.6406 |
| P-glycoprotein Substrate | Non-substrate | 0.7055 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9338 |
| Non-inhibitor | 0.9807 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7580 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5943 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8964 |
| CYP450 2D6 Substrate | Non-substrate | 0.8272 |
| CYP450 3A4 Substrate | Non-substrate | 0.7651 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8674 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8987 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9587 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8661 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9820 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9459 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7094 |
| Non-inhibitor | 0.9431 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.8754 |
| Fish Toxicity | Low FHMT | 0.9669 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5096 |
| Honey Bee Toxicity | High HBT | 0.5908 |
| Biodegradation | Not ready biodegradable | 0.7770 |
| Acute Oral Toxicity | III | 0.8787 |
| Carcinogenicity (Three-class) | Warning | 0.5245 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3519 | LogS |
| Caco-2 Permeability | 1.6250 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3531 | LD50, mol/kg |
| Fish Toxicity | 3.8877 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0830 | pIGC50, ug/L |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Delignification and detoxification of peanut shell bio-waste using an extremely halophilic laccase from an Aquisalibacillus elongatus isolate. | Extremophiles | 2017 Nov | 28871494 |
| Structural basis for C-ribosylation in the alnumycin A biosynthetic pathway. | Proc Natl Acad Sci U S A | 2013 Jan 22 | 23297194 |
| Biosynthetic pathway toward carbohydrate-like moieties of alnumycins containsunusual steps for C-C bond formation and cleavage. | Proc Natl Acad Sci U S A | 2012 Apr 17 | 22474343 |
| Alkylating potential of potassium sorbate. | J Agric Food Chem | 2005 Dec 28 | 16366722 |
| Influence of nucleic acids and polysaccharides on phosphotransferase activity of preparations of secretory immunoglobulin A from human milk. | Biochemistry (Mosc) | 2000 Feb | 10713554 |
| Liquid chromatographic determination of 2-chloro-4-nitroaniline, 2-naphthol, and 2,4-dinitroaniline in D&C red no. 36. | J AOAC Int | 1993 Mar-Apr | 8471855 |
| 2,3,7,8-Tetrachlorodibenzo-p-dioxin increases reliance on fats as a fuel source independently of diet: evidence that diminished carbohydrate supply contributes to dioxin lethality. | Biochem Biophys Res Commun | 1991 Feb 14 | 1996990 |
| [Evaluation of toxic effects on yusho causal substances by chick embryo hepatic microsomal enzymes activities]. | Fukuoka Igaku Zasshi | 1989 May | 2501189 |
| Sources of uncertainty in pharmacokinetic prediction. | J Anim Sci | 1983 Jan | 6337985 |
Targets
- General Function:
- Lipid binding
- Specific Function:
- Binds to membranes enriched in phosphatidylinositol 4,5-bisphosphate (PtdIns(4,5)P2). Modifies membrane curvature and facilitates the formation of clathrin-coated invaginations (By similarity). Regulates receptor-mediated endocytosis.
- Gene Name:
- EPN1
- Uniprot ID:
- Q9Y6I3
- Molecular Weight:
- 60292.655 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [17139284 ]
- General Function:
- Type iii transforming growth factor beta receptor binding
- Specific Function:
- Involved in embryogenesis and cell differentiation.
- Gene Name:
- TGFB3
- Uniprot ID:
- P10600
- Molecular Weight:
- 47327.895 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [17139284 ]
- General Function:
- Receptor binding
- Specific Function:
- Cytokine that binds to TNFRSF13B/TACI and TNFRSF17/BCMA. TNFSF13/APRIL binds to the same 2 receptors. Together, they form a 2 ligands -2 receptors pathway involved in the stimulation of B- and T-cell function and the regulation of humoral immunity. A third B-cell specific BAFF-receptor (BAFFR/BR3) promotes the survival of mature B-cells and the B-cell response.Isoform 2 seems to inhibit isoform 1 secretion and bioactivity.Isoform 3: Acts as a transcription factor for its own parent gene, in association with NF-kappa-B p50 subunit, at least in autoimmune and proliferative B-cell diseases. The presence of Delta4BAFF is essential for soluble BAFF release by IFNG/IFN-gamma-stimulated monocytes and for B-cell survival. It can directly or indirectly regulate the differential expression of a large number of genes involved in the innate immune response and the regulation of apoptosis.
- Gene Name:
- TNFSF13B
- Uniprot ID:
- Q9Y275
- Molecular Weight:
- 31222.48 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [17139284 ]
- General Function:
- Temperature-gated cation channel activity
- Specific Function:
- Receptor-activated non-selective cation channel involved in detection of pain and possibly also in cold perception and inner ear function (PubMed:25389312, PubMed:25855297). Has a central role in the pain response to endogenous inflammatory mediators and to a diverse array of volatile irritants, such as mustard oil, cinnamaldehyde, garlic and acrolein, an irritant from tears gas and vehicule exhaust fumes (PubMed:25389312, PubMed:20547126). Is also activated by menthol (in vitro)(PubMed:25389312). Acts also as a ionotropic cannabinoid receptor by being activated by delta(9)-tetrahydrocannabinol (THC), the psychoactive component of marijuana (PubMed:25389312). May be a component for the mechanosensitive transduction channel of hair cells in inner ear, thereby participating in the perception of sounds. Probably operated by a phosphatidylinositol second messenger system (By similarity).
- Gene Name:
- TRPA1
- Uniprot ID:
- O75762
- Molecular Weight:
- 127499.88 Da
References
- Nilius B, Prenen J, Owsianik G: Irritating channels: the case of TRPA1. J Physiol. 2011 Apr 1;589(Pt 7):1543-9. doi: 10.1113/jphysiol.2010.200717. Epub 2010 Nov 15. [21078588 ]