Dibutyl ether

Details

• Internal ID: c55c6d8f-e864-41f3-9ced-4769c0201c51
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers
• IUPAC Name: 1-butoxybutane
• SMILES (Canonical): CCCCOCCCC
• SMILES (Isomeric): CCCCOCCCC
• InChI: InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3
• InChI Key: DURPTKYDGMDSBL-UHFFFAOYSA-N
• Popularity: 2,508 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₈O
• Molecular Weight: 130.23 g/mol
• Exact Mass: 130.135765193 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• DIBUTYL ETHER
• Di-n-butyl ether
• 142-96-1
• 1-Butoxybutane
• Butane, 1,1'-oxybis-
• n-Butyl ether
• Dibutyl oxide
• Butyl oxide
• Ether butylique
• di-n-butylether
• 1,1'-Oxybis(butane)
• n-Dibutyl ether
• 1,1'-oxydibutane
• Ether butylique [French]
• NSC 8459
• 1,1'-Oxybisbutane
• CCRIS 6010
• HSDB 306
• EINECS 205-575-3
• UNII-PBM2R52P5G
• BRN 1732752
• PBM2R52P5G
• AI3-00402
• DTXSID1022007
• NSC-8459
• EC 205-575-3
• 4-01-00-01520 (Beilstein Handbook Reference)
• dibutylether
• n-butylether
• di n-butylether
• din butyl ether
• (n-C4H9)2O
• 1-Butoxy-butane
• di-n butyl ether
• di-1-butyl ether
• nBu2O
• di(1-butyl) ether
• Butane,1'-oxybis-
• Bu2O
• n-Bu2O
• Di-(1-butyl) ether
• Dibutyl ether (normal)
• DBE (CHRIS Code)
• Butano, 1,1'-oxibis-
• N-BUTYL ETHER [MI]
• SCHEMBL15167
• DIBUTYL ETHER [HSDB]
• CHEMBL48132
• Dibutyl ether, p.a., 99%
• DTXCID002007
• WLN: 4O4
• NSC8459
• Dibutyl ether, anhydrous, 99.3%
• (C4H9)2O
• AMY30969
• Butyl ether, n-; (Dibutyl ether)
• Tox21_201037
• LS-842
• MFCD00009461
• NA1149
• STL280282
• UN1149
• AKOS015915425
• UN 1149
• Dibutyl ether, ReagentPlus(R), >=99%
• NCGC00248903-01
• NCGC00258590-01
• CAS-142-96-1
• Dibutyl ether, purum, >=99.0% (GC)
• B0721
• FT-0625171
• EN300-315383
• A807991
• J-007726
• J-520373
• Q1207808
• F0001-0501
• InChI=1/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.9616	96.16%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Lysosomes	0.4731	47.31%
OATP2B1 inhibitior	-	0.8439	84.39%
OATP1B1 inhibitior	+	0.9316	93.16%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9506	95.06%
P-glycoprotein inhibitior	-	0.9778	97.78%
P-glycoprotein substrate	-	0.9623	96.23%
CYP3A4 substrate	-	0.6666	66.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7019	70.19%
CYP3A4 inhibition	-	0.9781	97.81%
CYP2C9 inhibition	-	0.9190	91.90%
CYP2C19 inhibition	-	0.9024	90.24%
CYP2D6 inhibition	-	0.9426	94.26%
CYP1A2 inhibition	-	0.7012	70.12%
CYP2C8 inhibition	-	0.9420	94.20%
CYP inhibitory promiscuity	-	0.9061	90.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.5995	59.95%
Eye corrosion	+	0.9662	96.62%
Eye irritation	+	1.0000	100.00%
Skin irritation	-	0.7817	78.17%
Skin corrosion	-	0.9842	98.42%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6709	67.09%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.7982	79.82%
Respiratory toxicity	-	0.9889	98.89%
Reproductive toxicity	-	0.8622	86.22%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.7486	74.86%
Acute Oral Toxicity (c)	III	0.5429	54.29%
Estrogen receptor binding	-	0.9316	93.16%
Androgen receptor binding	-	0.9037	90.37%
Thyroid receptor binding	-	0.7953	79.53%
Glucocorticoid receptor binding	-	0.9219	92.19%
Aromatase binding	-	0.9171	91.71%
PPAR gamma	-	0.9142	91.42%
Honey bee toxicity	-	0.9874	98.74%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6952	69.52%
Fish aquatic toxicity	+	0.7627	76.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1907	P15144	Aminopeptidase N	90.56%	93.31%
CHEMBL2581	P07339	Cathepsin D	89.40%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.49%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.39%	99.17%
CHEMBL240	Q12809	HERG	84.45%	89.76%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.78%	97.25%
CHEMBL2885	P07451	Carbonic anhydrase III	82.86%	87.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.15%	97.29%
CHEMBL2664	P23526	Adenosylhomocysteinase	80.29%	86.67%

Plants that contains it

• Thymus quinquecostatus
• Thymus vulgaris

Cross-Links

• PubChem: 8909
• NPASS: NPC61373