3,5-Dinitro-4-hydroxyphenacetic acid
| Internal ID | 67a33476-b283-444f-84a8-e20b3c99fe8a |
| Taxonomy | Benzenoids > Phenols > Nitrophenols > Dinitrophenols |
| IUPAC Name | 2-(4-hydroxy-3,5-dinitrophenyl)acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H6N2O7/c11-7(12)3-4-1-5(9(14)15)8(13)6(2-4)10(16)17/h1-2,13H,3H2,(H,11,12) |
| InChI Key | MLVYQQLUGFSXQH-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C8H6N2O7 |
| Molecular Weight | 242.14 g/mol |
| Exact Mass | 242.01750053 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 3,5-Dinitro-4-hydroxyphenylacetic acid |
| 2-(4-hydroxy-3,5-dinitrophenyl)acetic acid |
| 4-Hydroxy-3,5-dinitrophenylacetic acid |
| (4-Hydroxy-3,5-dinitrophenyl)acetic acid |
| 3,5-Dinitro-4-hydroxyphenacetic acid |
| 4-Hydroxy-3,5-dinitrobenzeneacetic acid |
| 4-Hydroxy-3,5-dinitrophenacetyl |
| R6N6M4KJ4N |
| MFCD00016995 |
| NSC-151241 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8657 | 86.57% |
| Caco-2 | - | 0.7767 | 77.67% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7303 | 73.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.4329 | 43.29% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8355 | 83.55% |
| P-glycoprotein inhibitior | - | 0.9413 | 94.13% |
| P-glycoprotein substrate | - | 0.9690 | 96.90% |
| CYP3A4 substrate | - | 0.6655 | 66.55% |
| CYP2C9 substrate | - | 0.8028 | 80.28% |
| CYP2D6 substrate | - | 0.8824 | 88.24% |
| CYP3A4 inhibition | - | 0.9135 | 91.35% |
| CYP2C9 inhibition | - | 0.7378 | 73.78% |
| CYP2C19 inhibition | - | 0.8607 | 86.07% |
| CYP2D6 inhibition | - | 0.9072 | 90.72% |
| CYP1A2 inhibition | - | 0.5549 | 55.49% |
| CYP2C8 inhibition | - | 0.8318 | 83.18% |
| CYP inhibitory promiscuity | - | 0.8783 | 87.83% |
| UGT catelyzed | + | 0.8362 | 83.62% |
| Carcinogenicity (binary) | - | 0.5464 | 54.64% |
| Carcinogenicity (trinary) | Non-required | 0.5634 | 56.34% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | + | 0.9694 | 96.94% |
| Skin irritation | + | 0.6419 | 64.19% |
| Skin corrosion | - | 0.8984 | 89.84% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8955 | 89.55% |
| Micronuclear | + | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.6506 | 65.06% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.5669 | 56.69% |
| Nephrotoxicity | - | 0.8074 | 80.74% |
| Acute Oral Toxicity (c) | III | 0.6498 | 64.98% |
| Estrogen receptor binding | - | 0.5275 | 52.75% |
| Androgen receptor binding | + | 0.6833 | 68.33% |
| Thyroid receptor binding | + | 0.5178 | 51.78% |
| Glucocorticoid receptor binding | + | 0.7386 | 73.86% |
| Aromatase binding | - | 0.6789 | 67.89% |
| PPAR gamma | + | 0.5660 | 56.60% |
| Honey bee toxicity | - | 0.9736 | 97.36% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.9220 | 92.20% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.79% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.10% | 86.33% |
| CHEMBL2216739 | Q92523 | Carnitine O-palmitoyltransferase 1, muscle isoform | 91.04% | 88.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.90% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.76% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.22% | 90.17% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 82.77% | 93.81% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.08% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 98596 |
| LOTUS | LTS0248629 |
| wikiData | Q77420295 |