Ethyl tert-butyl ether
| Internal ID | 094ec150-2ce5-4f7c-9dad-9ea609b7bc93 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers |
| IUPAC Name | 2-ethoxy-2-methylpropane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3 |
| InChI Key | NUMQCACRALPSHD-UHFFFAOYSA-N |
| Popularity | 731 references in papers |
| Molecular Formula | C6H14O |
| Molecular Weight | 102.17 g/mol |
| Exact Mass | 102.104465066 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.82 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 637-92-3 |
| 2-Ethoxy-2-methylpropane |
| Ethyl tert-butyl ether |
| ETBE |
| Propane, 2-ethoxy-2-methyl- |
| Ethyl t-butyl ether |
| Ethyl tert-butyl oxide |
| Ether, tert-butyl ethyl |
| 2-Methyl-2-ethoxypropane |
| Ethyl-tert-butyl ether |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.7285 | 72.85% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6146 | 61.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9724 | 97.24% |
| OATP1B3 inhibitior | + | 0.9527 | 95.27% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9262 | 92.62% |
| P-glycoprotein inhibitior | - | 0.9818 | 98.18% |
| P-glycoprotein substrate | - | 0.9833 | 98.33% |
| CYP3A4 substrate | - | 0.7007 | 70.07% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.7521 | 75.21% |
| CYP3A4 inhibition | - | 0.9700 | 97.00% |
| CYP2C9 inhibition | - | 0.8999 | 89.99% |
| CYP2C19 inhibition | - | 0.8695 | 86.95% |
| CYP2D6 inhibition | - | 0.9354 | 93.54% |
| CYP1A2 inhibition | - | 0.7182 | 71.82% |
| CYP2C8 inhibition | - | 0.9697 | 96.97% |
| CYP inhibitory promiscuity | - | 0.6998 | 69.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5200 | 52.00% |
| Carcinogenicity (trinary) | Warning | 0.4910 | 49.10% |
| Eye corrosion | + | 0.8167 | 81.67% |
| Eye irritation | + | 0.9872 | 98.72% |
| Skin irritation | + | 0.8450 | 84.50% |
| Skin corrosion | - | 0.9811 | 98.11% |
| Ames mutagenesis | - | 0.9800 | 98.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7683 | 76.83% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6552 | 65.52% |
| skin sensitisation | + | 0.6032 | 60.32% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.9444 | 94.44% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6441 | 64.41% |
| Acute Oral Toxicity (c) | III | 0.6709 | 67.09% |
| Estrogen receptor binding | - | 0.8693 | 86.93% |
| Androgen receptor binding | - | 0.9256 | 92.56% |
| Thyroid receptor binding | - | 0.8732 | 87.32% |
| Glucocorticoid receptor binding | - | 0.9064 | 90.64% |
| Aromatase binding | - | 0.9282 | 92.82% |
| PPAR gamma | - | 0.8916 | 89.16% |
| Honey bee toxicity | - | 0.8256 | 82.56% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.5159 | 51.59% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.29% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.96% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.60% | 98.95% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 80.97% | 93.85% |
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.
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| There are no matching plants. |
| PubChem | 12512 |
| LOTUS | LTS0244942 |
| wikiData | Q424480 |