1,2-Benzoquinone
| Internal ID | 9f7c07b5-c80a-4778-8926-d33066419e69 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > O-benzoquinones |
| IUPAC Name | cyclohexa-3,5-diene-1,2-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H |
| InChI Key | WOAHJDHKFWSLKE-UHFFFAOYSA-N |
| Popularity | 4,125 references in papers |
| Molecular Formula | C6H4O2 |
| Molecular Weight | 108.09 g/mol |
| Exact Mass | 108.021129366 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.25 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| o-Benzoquinone |
| o-Quinone |
| 2-Benzoquinone |
| 583-63-1 |
| 3,5-Cyclohexadiene-1,2-dione |
| cyclohexa-3,5-diene-1,2-dione |
| benzo-1,2-quinone |
| 20526-43-6 |
| ORTHO-BENZOQUINONE |
| SVD1LJ47R7 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.8956 | 89.56% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7747 | 77.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9776 | 97.76% |
| OATP1B3 inhibitior | + | 0.9725 | 97.25% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9616 | 96.16% |
| P-glycoprotein inhibitior | - | 0.9893 | 98.93% |
| P-glycoprotein substrate | - | 0.9958 | 99.58% |
| CYP3A4 substrate | - | 0.8043 | 80.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8641 | 86.41% |
| CYP3A4 inhibition | - | 0.9575 | 95.75% |
| CYP2C9 inhibition | - | 0.9267 | 92.67% |
| CYP2C19 inhibition | - | 0.8981 | 89.81% |
| CYP2D6 inhibition | - | 0.9178 | 91.78% |
| CYP1A2 inhibition | - | 0.9037 | 90.37% |
| CYP2C8 inhibition | - | 0.9973 | 99.73% |
| CYP inhibitory promiscuity | - | 0.8959 | 89.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6791 | 67.91% |
| Carcinogenicity (trinary) | Non-required | 0.6280 | 62.80% |
| Eye corrosion | + | 0.9316 | 93.16% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.9265 | 92.65% |
| Skin corrosion | + | 0.5924 | 59.24% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9039 | 90.39% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | + | 0.9554 | 95.54% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7769 | 77.69% |
| Acute Oral Toxicity (c) | II | 0.5219 | 52.19% |
| Estrogen receptor binding | - | 0.9662 | 96.62% |
| Androgen receptor binding | - | 0.9335 | 93.35% |
| Thyroid receptor binding | - | 0.8754 | 87.54% |
| Glucocorticoid receptor binding | - | 0.9584 | 95.84% |
| Aromatase binding | - | 0.9017 | 90.17% |
| PPAR gamma | - | 0.9450 | 94.50% |
| Honey bee toxicity | - | 0.9036 | 90.36% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.6743 | 67.43% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.84% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11421 |
| LOTUS | LTS0219367 |
| wikiData | Q402601 |