Ethyl (chlorosulfonyl)acetate
| Internal ID | 1e1d0864-5ab2-43dd-a851-5aab0cd24aff |
| Taxonomy | Organohalogen compounds > Sulfonyl halides > Sulfonyl chlorides |
| IUPAC Name | ethyl 2-chlorosulfonylacetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C4H7ClO4S/c1-2-9-4(6)3-10(5,7)8/h2-3H2,1H3 |
| InChI Key | DWCZKKQRUBQFIB-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C4H7ClO4S |
| Molecular Weight | 186.61 g/mol |
| Exact Mass | 185.9753576 g/mol |
| Topological Polar Surface Area (TPSA) | 68.80 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| DTXSID40481258 |
| RefChem:1084694 |
| DTXCID40432068 |
| 55896-93-0 |
| Ethyl 2-(chlorosulfonyl)acetate |
| CHLOROSULFONYL ACETIC ACID ETHYL ESTER |
| ethyl 2-chlorosulfonylacetate |
| MFCD08458866 |
| ethyl chlorosulfonylacetate |
| ethyl2-(chlorosulfonyl)acetate |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9506 | 95.06% |
| Caco-2 | - | 0.5236 | 52.36% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6324 | 63.24% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9378 | 93.78% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9287 | 92.87% |
| P-glycoprotein inhibitior | - | 0.9764 | 97.64% |
| P-glycoprotein substrate | - | 0.9908 | 99.08% |
| CYP3A4 substrate | - | 0.6119 | 61.19% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8771 | 87.71% |
| CYP3A4 inhibition | - | 0.9475 | 94.75% |
| CYP2C9 inhibition | - | 0.7824 | 78.24% |
| CYP2C19 inhibition | - | 0.6479 | 64.79% |
| CYP2D6 inhibition | - | 0.8792 | 87.92% |
| CYP1A2 inhibition | - | 0.7318 | 73.18% |
| CYP2C8 inhibition | - | 0.9653 | 96.53% |
| CYP inhibitory promiscuity | - | 0.8158 | 81.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5936 | 59.36% |
| Carcinogenicity (trinary) | Non-required | 0.6061 | 60.61% |
| Eye corrosion | + | 0.5292 | 52.92% |
| Eye irritation | + | 0.9559 | 95.59% |
| Skin irritation | - | 0.6687 | 66.87% |
| Skin corrosion | + | 0.6816 | 68.16% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7922 | 79.22% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6284 | 62.84% |
| skin sensitisation | - | 0.6700 | 67.00% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7339 | 73.39% |
| Acute Oral Toxicity (c) | III | 0.4851 | 48.51% |
| Estrogen receptor binding | - | 0.8387 | 83.87% |
| Androgen receptor binding | - | 0.9502 | 95.02% |
| Thyroid receptor binding | - | 0.8875 | 88.75% |
| Glucocorticoid receptor binding | - | 0.8359 | 83.59% |
| Aromatase binding | - | 0.7732 | 77.32% |
| PPAR gamma | - | 0.8622 | 86.22% |
| Honey bee toxicity | - | 0.8990 | 89.90% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5055 | 50.55% |
| Fish aquatic toxicity | + | 0.9792 | 97.92% |
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 |
|---|---|---|---|---|
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.61% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.20% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.76% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.67% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.18% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.05% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.56% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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