Tetraethylene Glycol

Details

• Internal ID: 72b01983-455a-469c-b03c-60c13cd9c9e1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers > Polyethylene glycols
• IUPAC Name: 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
• SMILES (Canonical): C(COCCOCCOCCO)O
• SMILES (Isomeric): C(COCCOCCOCCO)O
• InChI: InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2
• InChI Key: UWHCKJMYHZGTIT-UHFFFAOYSA-N
• Popularity: 2,056 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₈O₅
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.11542367 g/mol
• Topological Polar Surface Area (TPSA): 68.20 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -0.98
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

• 112-60-7
• HI-Dry
• Carbitol, diethyl
• 3,6,9-Trioxaundecane-1,11-diol
• 3,6,9-Trioxaundecan-1,11-diol
• Ethanol, 2,2'-[oxybis(2,1-ethanediyloxy)]bis-
• Ethanol, 2,2'-(oxybis(ethyleneoxy))di-
• 2,2'-[oxybis(ethane-2,1-diyloxy)]diethanol
• DTXSID9026922
• CHEBI:44920
• AI3-01838
• 2,2'-[oxybis(2,1-ethanediyloxy)]diethanol
• Ethanol, 2,2'-(oxybis(2,1-ethanediyloxy))bis-
• DTXCID806922
• R95B8J264J
• 2-{2-[2-(2-hydroxyethoxy)ethoxy]ethoxy}ethan-1-ol
• 2,2'-[oxybis(2,1-ethanediyloxy)]bisethanol
• 2,2'-(Oxybis(2,1-ethanediyloxy))diethanol
• 2,2'-(oxybis(ethane-2,1-diyloxy))diethanol
• 2,2'-(OXYBIS(2,1-ETHANEDIYLOXY))BISETHANOL
• 2-(2-(2-(2-hydroxyethoxy)ethoxy)ethoxy)ethan-1-ol
• RefChem:188575
• 203-989-9
• 2,2'-((Oxybis(ethane-2,1-diyl))bis(oxy))diethanol
• 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
• MFCD00002879
• PROTAC Linker 18
• Tetra(ethylene glycol)
• C8H18O5
• NSC 1262
• PEG-4
• Bis[2-(2-hydroxyethoxy)ethyl] ether
• 2,2'-((oxybis(ethane-2,1-diyl))bis(oxy))bis(ethan-1-ol)
• Tetraethylene glycol, 99%
• 2-(2-[2-(2-Hydroxyethoxy)ethoxy]ethoxy)ethanol
• 125481-05-2
• 157299-02-0
• 9004-76-6
• bis[2-(2-hydroxyethoxy)ethyl]ether
• CAS-112-60-7
• HSDB 843
• EINECS 203-989-9
• HO-PEG4-OH
• BRN 1634320
• Tetragol
• tetraethylenglycol
• Tetraethyleneglycol
• tetra-ethylene glycol
• OH-PEG4-OH
• EC 203-989-9
• SCHEMBL15101
• WLN: Q2O2O2O2Q
• UNII-R95B8J264J
• orb1909271
• SCHEMBL2198022
• SCHEMBL5583703
• CHEMBL1235254
• 3,9-Trioxaundecane-1,11-diol
• NSC1262
• NSC-1262
• Tox21_201629
• Tox21_303245
• SBB059916
• STL268854
• 2,2'-(Oxybis(ethyleneoxy))diethanol
• Ethanol,2'-[oxybis(ethyleneoxy)]di-
• AKOS000119933
• CS-W019531
• HY-W018745
• MSK161717-100M
• 1,11-Dihydroxy-3,6,9-trioxaundecane
• MSK161717-1000M
• NCGC00164038-01
• NCGC00164038-02
• NCGC00257035-01
• NCGC00259178-01
• BP-20324
• DA-69618
• DS-17878
• SY010865
• NS00009833
• ST51046184
• T0099
• EN300-19499
• Ethanol,2'-[oxybis(2,1-ethanediyloxy)]bis-
• W18472
• 2-(2-(2-(2-hydroxy-ethoxy)ethoxy)ethoxy)ethanol
• F234371
• Tetraethylene glycol Solution in Methanol, 100ug/mL
• 2-{2-[2-(2-hydroxy-ethoxy)-ethoxy]-ethoxy}-ethanol
• Q12430182
• Tetraethylene glycol Solution in Methanol, 1000ug/mL
• F8889-3081
• 2,2'-((Oxybis(ethane-2,1-diyl))bis(oxy))diethanol; Ethanol, 2,2'-[oxybis(2,1-ethanediyloxy)]bis-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6790	67.90%
Caco-2	+	0.8197	81.97%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6750	67.50%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.8943	89.43%
OATP1B3 inhibitior	+	0.9410	94.10%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7824	78.24%
P-glycoprotein inhibitior	-	0.9583	95.83%
P-glycoprotein substrate	-	0.9912	99.12%
CYP3A4 substrate	-	0.7538	75.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7539	75.39%
CYP3A4 inhibition	-	0.9509	95.09%
CYP2C9 inhibition	-	0.9171	91.71%
CYP2C19 inhibition	-	0.9138	91.38%
CYP2D6 inhibition	-	0.9671	96.71%
CYP1A2 inhibition	-	0.9373	93.73%
CYP2C8 inhibition	-	0.9884	98.84%
CYP inhibitory promiscuity	-	0.9547	95.47%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.7098	70.98%
Eye corrosion	+	0.7399	73.99%
Eye irritation	+	0.9870	98.70%
Skin irritation	-	0.7267	72.67%
Skin corrosion	-	0.9858	98.58%
Ames mutagenesis	-	0.8962	89.62%
Human Ether-a-go-go-Related Gene inhibition	-	0.5685	56.85%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5303	53.03%
skin sensitisation	-	0.5751	57.51%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.7060	70.60%
Acute Oral Toxicity (c)	IV	0.6404	64.04%
Estrogen receptor binding	-	0.8496	84.96%
Androgen receptor binding	-	0.9365	93.65%
Thyroid receptor binding	-	0.7181	71.81%
Glucocorticoid receptor binding	-	0.8352	83.52%
Aromatase binding	-	0.7766	77.66%
PPAR gamma	-	0.8811	88.11%
Honey bee toxicity	-	0.8775	87.75%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.9800	98.00%
Fish aquatic toxicity	-	0.9093	90.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2885	P07451	Carbonic anhydrase III	87.28%	87.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.55%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.51%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.31%	91.11%

Plants that contains it

• Pseudocydonia sinensis

Cross-Links

• PubChem: 8200
• NPASS: NPC230452