Dioxane

Details

• Internal ID: 5354b685-91db-42f6-a77e-04fa67d6deec
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,4-dioxanes
• IUPAC Name: 1,4-dioxane
• SMILES (Canonical): C1COCCO1
• SMILES (Isomeric): C1COCCO1
• InChI: InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
• InChI Key: RYHBNJHYFVUHQT-UHFFFAOYSA-N
• Popularity: 33,575 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₈O₂
• Molecular Weight: 88.11 g/mol
• Exact Mass: 88.052429494 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 0.03
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• Dioxane
• 123-91-1
• p-Dioxane
• Diethylene ether
• 1,4-Diethylene dioxide
• Dioxan
• 1,4-Dioxacyclohexane
• Tetrahydro-p-dioxin
• Di(ethylene oxide)
• Tetrahydro-1,4-dioxin
• Dioxane-1,4
• Dioxanne
• Diethylene dioxide
• Glycol ethylene ether
• 1,4-Dioxan
• Dioxan-1,4
• p-Dioxan
• Tetrahydro-para-dioxin
• Dioxyethylene ether
• Diokan
• Dioksan
• para-Dioxane
• Diossano-1,4
• Dioxaan-1,4
• p-Dioxin, tetrahydro-
• RCRA waste number U108
• 1,4-Dioxanne
• NCI-C03689
• NSC 8728
• NE 220
• 1.4-dioxane
• 1-4 Dioxane
• MFCD00006571
• 1,4-Dioxin, tetrahydro-
• UN 1165
• J8A3S10O7S
• DTXSID4020533
• CHEBI:47032
• NSC-8728
• Glycolethylenether
• Dioksan [Polish]
• 1,4-Dioxane, HPLC Grade
• Dioxanne [French]
• p-Dioxan [Czech]
• 1,4-Diethyleneoxide
• [1,4]dioxane
• 1, 4-dioxane
• Dioxane, technical grade
• Dioxaan-1,4 [Dutch]
• Dioxan-1,4 [German]
• 1,4-Dioxanne [French]
• Diossano-1,4 [Italian]
• 28552-22-9
• HSDB 81
• CCRIS 269
• 1,4-Dioxane, ACS reagent, >=99.0%
• 1,4-Diethylenedioxide
• EINECS 204-661-8
• UN1165
• RCRA waste no. U108
• BRN 0102551
• paradioxane
• UNII-J8A3S10O7S
• AI3-01055
• P-Doxane
• 1,4dioxane
• 1,4dioxan
• 1,4 dioxane
• 1-4-dioxane
• 1,4 dioxan
• Dioxane 1.4
• 1 ,4-dioxane
• 1, 4 dioxane
• 1,-4-dioxane
• 1,4 -dioxane
• 1,4,-dioxane
• 1,4- dioxane
• 1,4-di-oxane
• 1 ,4-dioxan
• 1,4 -dioxan
• [1,4]-dioxane
• Glycol ethylene ether 8
• DIOXANE [MI]
• 1,4-Dioxane, anhydrous
• DIOXAN [MART.]
• WLN: T6O DOTJ
• EC 204-661-8
• 1,4-Dioxane, for HPLC
• 1,4-Dioxane, ACS Grade
• 5-19-01-00016 (Beilstein Handbook Reference)
• BIDD:ER0341
• DTXCID00533
• 1,4-DIOXANE [HSDB]
• 1,4-DIOXANE [IARC]
• CHEMBL453716
• 1,4-Dioxane, SAJ first grade
• 1,4-DIOXANE [USP-RS]
• NSC8728
• 1,4-Dioxane, analytical standard
• 1,4-Dioxane, p.a., 99%
• 1,4-Dioxane, LR, >=99%
• AMY33329
• BCP16201
• 1,4-Dioxane, anhydrous, 99.8%
• Tox21_200971
• AKOS000120203
• 1,4-Dioxane, AR, >=99.5%
• 1,4-Dioxane, HPLC grade, 99.9%
• DB03316
• Dioxane [UN1165] [Flammable liquid]
• NCGC00248888-01
• NCGC00258524-01
• 1,4-Dioxane, for HPLC, >=99.5%
• 1,4-Dioxane, for HPLC, >=99.7%
• 1,4-Dioxane, ReagentPlus(R), >=99%
• CAS-123-91-1
• 1,4-Dioxane 1000 microg/mL in Methanol
• 1,4-Dioxane, AldraSORB(TM), 99.8%
• 1,4-Dioxane, histological grade, >=99%
• D0860
• FT-0606896
• FT-0606897
• 1,4-Dioxane 1000 microg/mL in Acetonitrile
• 1,4-Dioxane, JIS special grade, >=99.0%
• 1,4-Dioxane, spectrophotometric grade, >=99%
• 1,4-Dioxane, UV HPLC spectroscopic, 99.9%
• 1,4-Dioxane, anhydrous, ZerO2(TM), 99.8%
• Q161532
• J-004995
• J-523874
• BRD-K42978307-001-01-0
• InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H
• 1,4-Dioxane, >=99.5%, for titration in non-aqueous medium
• 1,4-Dioxane, puriss. p.a., dried, >=99.5% (GC), <=0.005% water
• 1,4-Dioxane, Pharmaceutical Secondary Standard; Certified Reference Material
• 1,4-Dioxane, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.5% (GC)
• 1,4-Dioxane, puriss., absolute, over molecular sieve (H2O <=0.01%), >=99.5% (GC)
• 39449-24-6
• 54841-74-6
• Residual Solvent Class 2 - 1,4-Dioxane, United States Pharmacopeia (USP) Reference Standard

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9754	97.54%
Caco-2	+	0.8186	81.86%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.8429	84.29%
Subcellular localzation	Mitochondria	0.5943	59.43%
OATP2B1 inhibitior	-	0.8632	86.32%
OATP1B1 inhibitior	+	0.9838	98.38%
OATP1B3 inhibitior	+	0.9518	95.18%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9619	96.19%
P-glycoprotein inhibitior	-	0.9879	98.79%
P-glycoprotein substrate	-	0.9971	99.71%
CYP3A4 substrate	-	0.8344	83.44%
CYP2C9 substrate	-	0.8019	80.19%
CYP2D6 substrate	-	0.7619	76.19%
CYP3A4 inhibition	-	0.9820	98.20%
CYP2C9 inhibition	-	0.8987	89.87%
CYP2C19 inhibition	-	0.8661	86.61%
CYP2D6 inhibition	-	0.9587	95.87%
CYP1A2 inhibition	-	0.8674	86.74%
CYP2C8 inhibition	-	0.9922	99.22%
CYP inhibitory promiscuity	-	0.9459	94.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Warning	0.5245	52.45%
Eye corrosion	+	0.9313	93.13%
Eye irritation	+	0.9953	99.53%
Skin irritation	+	0.8301	83.01%
Skin corrosion	-	0.7928	79.28%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7263	72.63%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.9625	96.25%
skin sensitisation	-	0.7783	77.83%
Respiratory toxicity	-	0.9556	95.56%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.7388	73.88%
Acute Oral Toxicity (c)	III	0.8787	87.87%
Estrogen receptor binding	-	0.9268	92.68%
Androgen receptor binding	-	0.9574	95.74%
Thyroid receptor binding	-	0.8937	89.37%
Glucocorticoid receptor binding	-	0.8333	83.33%
Aromatase binding	-	0.8458	84.58%
PPAR gamma	-	0.9233	92.33%
Honey bee toxicity	-	0.8428	84.28%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.9327	93.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
No predicted targets yet!

Plants that contains it

• Opuntia ficus-indica
• Zingiber mioga

Cross-Links

• PubChem: 31275
• LOTUS: LTS0186941
• wikiData: Q161532