Diethyl Sulfate
| Internal ID | 7580d72a-09de-497e-86da-b032915e8b3e |
| Taxonomy | Organic acids and derivatives > Organic sulfuric acids and derivatives > Sulfuric acid esters > Sulfuric acid diesters |
| IUPAC Name | diethyl sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3 |
| InChI Key | DENRZWYUOJLTMF-UHFFFAOYSA-N |
| Popularity | 1,279 references in papers |
| Molecular Formula | C4H10O4S |
| Molecular Weight | 154.19 g/mol |
| Exact Mass | 154.02997997 g/mol |
| Topological Polar Surface Area (TPSA) | 61.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.30 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 64-67-5 |
| Diethyl sulphate |
| Sulfuric acid, diethyl ester |
| DIETHYLSULFATE |
| Diaethylsulfat |
| Sulfuric acid diethyl ester |
| Diethyl tetraoxosulfate |
| Diethylester kyseliny sirove |
| K0FO4VFA7I |
| CHEBI:34699 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9103 | 91.03% |
| Caco-2 | + | 0.6381 | 63.81% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.9000 | 90.00% |
| Subcellular localzation | Mitochondria | 0.5025 | 50.25% |
| OATP2B1 inhibitior | - | 0.8499 | 84.99% |
| OATP1B1 inhibitior | + | 0.9726 | 97.26% |
| OATP1B3 inhibitior | + | 0.9460 | 94.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9416 | 94.16% |
| P-glycoprotein inhibitior | - | 0.9796 | 97.96% |
| P-glycoprotein substrate | - | 0.9862 | 98.62% |
| CYP3A4 substrate | - | 0.7325 | 73.25% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7796 | 77.96% |
| CYP3A4 inhibition | - | 0.9760 | 97.60% |
| CYP2C9 inhibition | - | 0.8268 | 82.68% |
| CYP2C19 inhibition | - | 0.8064 | 80.64% |
| CYP2D6 inhibition | - | 0.9179 | 91.79% |
| CYP1A2 inhibition | - | 0.8642 | 86.42% |
| CYP2C8 inhibition | - | 0.9895 | 98.95% |
| CYP inhibitory promiscuity | - | 0.8746 | 87.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7396 | 73.96% |
| Carcinogenicity (trinary) | Non-required | 0.6481 | 64.81% |
| Eye corrosion | + | 0.9827 | 98.27% |
| Eye irritation | + | 0.9918 | 99.18% |
| Skin irritation | + | 0.6681 | 66.81% |
| Skin corrosion | + | 0.9671 | 96.71% |
| Ames mutagenesis | + | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8377 | 83.77% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5886 | 58.86% |
| skin sensitisation | + | 0.9332 | 93.32% |
| Respiratory toxicity | - | 0.9667 | 96.67% |
| Reproductive toxicity | - | 0.6386 | 63.86% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.8624 | 86.24% |
| Acute Oral Toxicity (c) | III | 0.8227 | 82.27% |
| Estrogen receptor binding | - | 0.8620 | 86.20% |
| Androgen receptor binding | - | 0.9001 | 90.01% |
| Thyroid receptor binding | - | 0.7960 | 79.60% |
| Glucocorticoid receptor binding | - | 0.9340 | 93.40% |
| Aromatase binding | - | 0.8299 | 82.99% |
| PPAR gamma | - | 0.8339 | 83.39% |
| Honey bee toxicity | - | 0.6440 | 64.40% |
| Biodegradation | + | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9398 | 93.98% |
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 | 86.93% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.36% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.89% | 98.95% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.50% | 86.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.32% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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