Tetraethylene Glycol

Details

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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

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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

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112-60-7
2,2'-((Oxybis(ethane-2,1-diyl))bis(oxy))diethanol
HI-Dry
3,6,9-Trioxaundecane-1,11-diol
Carbitol, diethyl
Ethanol, 2,2'-[oxybis(2,1-ethanediyloxy)]bis-
Tetra(ethylene glycol)
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
3,6,9-Trioxaundecan-1,11-diol
NSC 1262
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Tetraethylene Glycol

3D Structure

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ADMET Properties (via admetSAR 2)

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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

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Chaenomeles sinensis

Cross-Links

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PubChem 8200
NPASS NPC230452