Hydron;acetate
| Internal ID | 95db3584-96f2-4fbb-90cc-8e6a865d8134 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids |
| IUPAC Name | hydron;acetate |
| SMILES (Canonical) | [H+].CC(=O)[O-] |
| SMILES (Isomeric) | [H+].CC(=O)[O-] |
| InChI | InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) |
| InChI Key | QTBSBXVTEAMEQO-UHFFFAOYSA-N |
| Popularity | 194 references in papers |
| Molecular Formula | C2H4O2 |
| Molecular Weight | 60.05 g/mol |
| Exact Mass | 60.021129366 g/mol |
| Topological Polar Surface Area (TPSA) | 40.10 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -1.13 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (-)-bornyl ferulate |
| Solventvellow146 |
| 109945-04-2 |
| 55511-07-4 |
| 2-Mercapto-5-chlor-benzoxazol-7-sulfonsure, Kaliumsalz |
| 120416-14-0 |
| 147416-04-4 |
| 149748-09-4 |
| 159037-04-4 |
| Ferric vibriobactin receptor |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9818 | 98.18% |
| Caco-2 | - | 0.6475 | 64.75% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6597 | 65.97% |
| OATP2B1 inhibitior | - | 0.8682 | 86.82% |
| OATP1B1 inhibitior | + | 0.9670 | 96.70% |
| OATP1B3 inhibitior | + | 0.9619 | 96.19% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9378 | 93.78% |
| P-glycoprotein inhibitior | - | 0.9864 | 98.64% |
| P-glycoprotein substrate | - | 0.9956 | 99.56% |
| CYP3A4 substrate | - | 0.7784 | 77.84% |
| CYP2C9 substrate | + | 0.5875 | 58.75% |
| CYP2D6 substrate | - | 0.9020 | 90.20% |
| CYP3A4 inhibition | - | 0.9854 | 98.54% |
| CYP2C9 inhibition | - | 0.9482 | 94.82% |
| CYP2C19 inhibition | - | 0.9786 | 97.86% |
| CYP2D6 inhibition | - | 0.9667 | 96.67% |
| CYP1A2 inhibition | - | 0.8774 | 87.74% |
| CYP2C8 inhibition | - | 0.9971 | 99.71% |
| CYP inhibitory promiscuity | - | 0.9818 | 98.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7237 | 72.37% |
| Carcinogenicity (trinary) | Non-required | 0.6783 | 67.83% |
| Eye corrosion | + | 0.9969 | 99.69% |
| Eye irritation | + | 0.9727 | 97.27% |
| Skin irritation | + | 0.9161 | 91.61% |
| Skin corrosion | + | 0.9445 | 94.45% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8480 | 84.80% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.8875 | 88.75% |
| skin sensitisation | - | 0.9367 | 93.67% |
| Respiratory toxicity | - | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7635 | 76.35% |
| Acute Oral Toxicity (c) | III | 0.7885 | 78.85% |
| Estrogen receptor binding | - | 0.9575 | 95.75% |
| Androgen receptor binding | - | 0.9514 | 95.14% |
| Thyroid receptor binding | - | 0.8808 | 88.08% |
| Glucocorticoid receptor binding | - | 0.9332 | 93.32% |
| Aromatase binding | - | 0.9228 | 92.28% |
| PPAR gamma | - | 0.8939 | 89.39% |
| Honey bee toxicity | - | 0.9486 | 94.86% |
| Biodegradation | + | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.9100 | 91.00% |
| Fish aquatic toxicity | - | 0.5485 | 54.85% |
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 | 86.02% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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