Monononyl sulfate
| Internal ID | 50df3eff-b1fe-43b0-b8f0-9204e398a00f |
| Taxonomy | Organic acids and derivatives > Organic sulfuric acids and derivatives > Sulfuric acid esters > Sulfuric acid monoesters |
| IUPAC Name | nonyl hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H20O4S/c1-2-3-4-5-6-7-8-9-13-14(10,11)12/h2-9H2,1H3,(H,10,11,12) |
| InChI Key | KETHQOOVMIVLCH-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C9H20O4S |
| Molecular Weight | 224.32 g/mol |
| Exact Mass | 224.10823029 g/mol |
| Topological Polar Surface Area (TPSA) | 72.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.56 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| nonyl hydrogen sulfate |
| H97V2OF3DD |
| Sulfuric acid, monononyl ester |
| UNII-H97V2OF3DD |
| 63283-24-9 |
| DTXSID2047488 |
| hydron;nonyl sulfate |
| RefChem:159597 |
| DTXCID0027488 |
| NONANOLSULFAT |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7972 | 79.72% |
| Caco-2 | + | 0.6434 | 64.34% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5415 | 54.15% |
| OATP2B1 inhibitior | - | 0.8466 | 84.66% |
| OATP1B1 inhibitior | + | 0.9526 | 95.26% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8211 | 82.11% |
| P-glycoprotein inhibitior | - | 0.9657 | 96.57% |
| P-glycoprotein substrate | - | 0.9390 | 93.90% |
| CYP3A4 substrate | - | 0.6249 | 62.49% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.7912 | 79.12% |
| CYP3A4 inhibition | - | 0.9805 | 98.05% |
| CYP2C9 inhibition | - | 0.8494 | 84.94% |
| CYP2C19 inhibition | - | 0.8269 | 82.69% |
| CYP2D6 inhibition | - | 0.9019 | 90.19% |
| CYP1A2 inhibition | - | 0.8415 | 84.15% |
| CYP2C8 inhibition | - | 0.9536 | 95.36% |
| CYP inhibitory promiscuity | - | 0.9260 | 92.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5986 | 59.86% |
| Carcinogenicity (trinary) | Non-required | 0.6816 | 68.16% |
| Eye corrosion | - | 0.6548 | 65.48% |
| Eye irritation | + | 0.9007 | 90.07% |
| Skin irritation | - | 0.6290 | 62.90% |
| Skin corrosion | + | 0.7349 | 73.49% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6376 | 63.76% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5947 | 59.47% |
| skin sensitisation | + | 0.7407 | 74.07% |
| Respiratory toxicity | - | 0.9444 | 94.44% |
| Reproductive toxicity | - | 0.7158 | 71.58% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6241 | 62.41% |
| Acute Oral Toxicity (c) | III | 0.7728 | 77.28% |
| Estrogen receptor binding | - | 0.7885 | 78.85% |
| Androgen receptor binding | - | 0.6486 | 64.86% |
| Thyroid receptor binding | + | 0.5263 | 52.63% |
| Glucocorticoid receptor binding | - | 0.8380 | 83.80% |
| Aromatase binding | - | 0.8417 | 84.17% |
| PPAR gamma | - | 0.6592 | 65.92% |
| Honey bee toxicity | - | 0.9652 | 96.52% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.8871 | 88.71% |
| Fish aquatic toxicity | + | 0.9856 | 98.56% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.66% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.57% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.07% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.15% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.50% | 96.95% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.74% | 91.81% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 85.40% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.93% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.70% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.06% | 92.86% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.93% | 94.33% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.90% | 87.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.84% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.57% | 100.00% |
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 | 70619 |
| LOTUS | LTS0237703 |
| wikiData | Q27893444 |