Diethyl Ether

Details

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Internal ID 21df0799-82c2-47ae-bd1f-248ffd4a9d39
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers
IUPAC Name ethoxyethane
SMILES (Canonical) CCOCC
SMILES (Isomeric) CCOCC
InChI InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3
InChI Key RTZKZFJDLAIYFH-UHFFFAOYSA-N
Popularity 71,343 references in papers

Physical and Chemical Properties

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Molecular Formula C4H10O
Molecular Weight 74.12 g/mol
Exact Mass 74.073164938 g/mol
Topological Polar Surface Area (TPSA) 9.20 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.04
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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ether
Ethyl ether
Ethoxyethane
60-29-7
Pronarcol
Diethyl oxide
Ethyl oxide
Aether
DIETHYLETHER
Solvent ether
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Diethyl Ether

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9945 99.45%
Caco-2 + 0.8418 84.18%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.8857 88.57%
Subcellular localzation Lysosomes 0.6388 63.88%
OATP2B1 inhibitior - 0.8662 86.62%
OATP1B1 inhibitior + 0.9616 96.16%
OATP1B3 inhibitior + 0.9536 95.36%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9192 91.92%
P-glycoprotein inhibitior - 0.9883 98.83%
P-glycoprotein substrate - 0.9925 99.25%
CYP3A4 substrate - 0.7433 74.33%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.7521 75.21%
CYP3A4 inhibition - 0.9904 99.04%
CYP2C9 inhibition - 0.9179 91.79%
CYP2C19 inhibition - 0.9175 91.75%
CYP2D6 inhibition - 0.9576 95.76%
CYP1A2 inhibition - 0.7090 70.90%
CYP2C8 inhibition - 0.9877 98.77%
CYP inhibitory promiscuity - 0.8927 89.27%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5400 54.00%
Carcinogenicity (trinary) Non-required 0.5586 55.86%
Eye corrosion + 0.8814 88.14%
Eye irritation + 0.9961 99.61%
Skin irritation + 0.7088 70.88%
Skin corrosion - 0.9720 97.20%
Ames mutagenesis - 0.9200 92.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8262 82.62%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation + 0.6514 65.14%
Respiratory toxicity - 0.9111 91.11%
Reproductive toxicity - 0.5667 56.67%
Mitochondrial toxicity - 0.9500 95.00%
Nephrotoxicity + 0.7211 72.11%
Acute Oral Toxicity (c) III 0.8693 86.93%
Estrogen receptor binding - 0.8816 88.16%
Androgen receptor binding - 0.9036 90.36%
Thyroid receptor binding - 0.8749 87.49%
Glucocorticoid receptor binding - 0.9056 90.56%
Aromatase binding - 0.8879 88.79%
PPAR gamma - 0.8508 85.08%
Honey bee toxicity - 0.7793 77.93%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.5930 59.30%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.12% 96.09%

Cross-Links

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PubChem 3283
NPASS NPC162304