1,2,4,5-Tetrachloro-3,6-dimethoxybenzene
| Internal ID | 71abd0f5-3705-4231-a150-eddd9c5d973e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes |
| IUPAC Name | 1,2,4,5-tetrachloro-3,6-dimethoxybenzene |
| SMILES (Canonical) | COC1=C(C(=C(C(=C1Cl)Cl)OC)Cl)Cl |
| SMILES (Isomeric) | COC1=C(C(=C(C(=C1Cl)Cl)OC)Cl)Cl |
| InChI | InChI=1S/C8H6Cl4O2/c1-13-7-3(9)5(11)8(14-2)6(12)4(7)10/h1-2H3 |
| InChI Key | HICARXIPJINIRA-UHFFFAOYSA-N |
| Popularity | 17 references in papers |
| Molecular Formula | C8H6Cl4O2 |
| Molecular Weight | 275.90 g/mol |
| Exact Mass | 275.909240 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.32 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| Drosophilin A methyl ether |
| RefChem:932783 |
| 994-78-5 |
| 1,2,4,5-Tetrachloro-3,6-dimethoxybenzene |
| 944-78-5 |
| Tetrachlorohydroquinone dimethyl ether |
| 1,4-DIMETHOXYTETRACHLOROBENZENE |
| Benzene, 1,2,4,5-tetrachloro-3,6-dimethoxy- |
| 1,4-Dimethoxy-2,3,5,6-tetrachlorobenzene |
| Benzene, 1,2,3,5-tetrachloro-3,6-dimethoxy- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7235 | 72.35% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8791 | 87.91% |
| OATP2B1 inhibitior | - | 0.8623 | 86.23% |
| OATP1B1 inhibitior | + | 0.9618 | 96.18% |
| OATP1B3 inhibitior | + | 0.9723 | 97.23% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7369 | 73.69% |
| P-glycoprotein inhibitior | - | 0.9135 | 91.35% |
| P-glycoprotein substrate | - | 0.9920 | 99.20% |
| CYP3A4 substrate | - | 0.6950 | 69.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3695 | 36.95% |
| CYP3A4 inhibition | - | 0.9057 | 90.57% |
| CYP2C9 inhibition | - | 0.8009 | 80.09% |
| CYP2C19 inhibition | + | 0.8021 | 80.21% |
| CYP2D6 inhibition | - | 0.9235 | 92.35% |
| CYP1A2 inhibition | + | 0.8519 | 85.19% |
| CYP2C8 inhibition | - | 0.9474 | 94.74% |
| CYP inhibitory promiscuity | + | 0.5520 | 55.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5520 | 55.20% |
| Carcinogenicity (trinary) | Non-required | 0.5300 | 53.00% |
| Eye corrosion | + | 0.8291 | 82.91% |
| Eye irritation | + | 0.9716 | 97.16% |
| Skin irritation | + | 0.6053 | 60.53% |
| Skin corrosion | + | 0.6785 | 67.85% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6357 | 63.57% |
| Micronuclear | - | 0.8492 | 84.92% |
| Hepatotoxicity | + | 0.7909 | 79.09% |
| skin sensitisation | + | 0.7518 | 75.18% |
| Respiratory toxicity | - | 0.9444 | 94.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6807 | 68.07% |
| Acute Oral Toxicity (c) | IV | 0.6349 | 63.49% |
| Estrogen receptor binding | + | 0.6770 | 67.70% |
| Androgen receptor binding | - | 0.8717 | 87.17% |
| Thyroid receptor binding | + | 0.5622 | 56.22% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6984 | 69.84% |
| PPAR gamma | + | 0.5448 | 54.48% |
| Honey bee toxicity | - | 0.9403 | 94.03% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.9100 | 91.00% |
| Fish aquatic toxicity | + | 0.9370 | 93.70% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.82% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.00% | 94.45% |
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 | 13678 |
| LOTUS | LTS0272906 |
| wikiData | Q75055206 |