Ethyl 2-Bromo-2-iodoacetate
| Internal ID | 87cc5d20-0ab5-4e80-8337-2866140d6d1e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Alpha-halocarboxylic acids and derivatives > Alpha-halocarboxylic acid derivatives |
| IUPAC Name | ethyl 2-bromo-2-iodoacetate |
| SMILES (Canonical) | CCOC(=O)C(Br)I |
| SMILES (Isomeric) | CCOC(=O)C(Br)I |
| InChI | InChI=1S/C4H6BrIO2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3 |
| InChI Key | CVMRTPHUCUFKLQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C4H6BrIO2 |
| Molecular Weight | 292.90 g/mol |
| Exact Mass | 291.85959 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| Ethyl 2-Bromo-2-iodoethanoate |
| 62874-49-1 |
| Ethyl bromo(iodo)acetate |
| SCHEMBL21346042 |
| DTXSID70718903 |
| CHEBI:191922 |
| LMFA01090144 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | - | 0.5544 | 55.44% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7196 | 71.96% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.9466 | 94.66% |
| OATP1B3 inhibitior | + | 0.9551 | 95.51% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9167 | 91.67% |
| P-glycoprotein inhibitior | - | 0.9835 | 98.35% |
| P-glycoprotein substrate | - | 0.9956 | 99.56% |
| CYP3A4 substrate | - | 0.6494 | 64.94% |
| CYP2C9 substrate | - | 0.8008 | 80.08% |
| CYP2D6 substrate | - | 0.8766 | 87.66% |
| CYP3A4 inhibition | - | 0.9620 | 96.20% |
| CYP2C9 inhibition | - | 0.8091 | 80.91% |
| CYP2C19 inhibition | - | 0.8278 | 82.78% |
| CYP2D6 inhibition | - | 0.9342 | 93.42% |
| CYP1A2 inhibition | + | 0.6035 | 60.35% |
| CYP2C8 inhibition | - | 0.9740 | 97.40% |
| CYP inhibitory promiscuity | - | 0.8787 | 87.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5657 | 56.57% |
| Carcinogenicity (trinary) | Non-required | 0.5191 | 51.91% |
| Eye corrosion | + | 0.9921 | 99.21% |
| Eye irritation | + | 0.9814 | 98.14% |
| Skin irritation | + | 0.8671 | 86.71% |
| Skin corrosion | - | 0.5354 | 53.54% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8650 | 86.50% |
| Micronuclear | - | 0.8226 | 82.26% |
| Hepatotoxicity | + | 0.6338 | 63.38% |
| skin sensitisation | - | 0.5881 | 58.81% |
| Respiratory toxicity | - | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.6094 | 60.94% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.6044 | 60.44% |
| Acute Oral Toxicity (c) | II | 0.6190 | 61.90% |
| Estrogen receptor binding | - | 0.9020 | 90.20% |
| Androgen receptor binding | - | 0.9160 | 91.60% |
| Thyroid receptor binding | - | 0.9037 | 90.37% |
| Glucocorticoid receptor binding | - | 0.9391 | 93.91% |
| Aromatase binding | - | 0.8139 | 81.39% |
| PPAR gamma | - | 0.8830 | 88.30% |
| Honey bee toxicity | - | 0.8955 | 89.55% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6755 | 67.55% |
| Fish aquatic toxicity | + | 0.7935 | 79.35% |
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 | 94.40% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.67% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.27% | 97.21% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.56% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.53% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.04% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.88% | 98.95% |
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 | 56935839 |
| LOTUS | LTS0219337 |
| wikiData | Q82657112 |