Benzene, 1,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)-3-methoxy-
| Internal ID | f5fc2527-25dc-451f-85cf-5090c5d68a72 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers > Bromodiphenyl ethers |
| IUPAC Name | 1,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)-3-methoxybenzene |
| SMILES (Canonical) | COC1=C(C(=CC(=C1)Br)Br)OC2=C(C(=CC(=C2)Br)Br)OC |
| SMILES (Isomeric) | COC1=C(C(=CC(=C1)Br)Br)OC2=C(C(=CC(=C2)Br)Br)OC |
| InChI | InChI=1S/C14H10Br4O3/c1-19-11-5-7(15)4-10(18)14(11)21-12-6-8(16)3-9(17)13(12)20-2/h3-6H,1-2H3 |
| InChI Key | RUJCIUYVRUQTQY-UHFFFAOYSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C14H10Br4O3 |
| Molecular Weight | 545.80 g/mol |
| Exact Mass | 545.73225 g/mol |
| Topological Polar Surface Area (TPSA) | 27.70 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.55 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| Benzene, 1,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)-3-methoxy- |
| 2',6-Dimethoxy BDE-68 |
| CHEMBL221215 |
| DTXSID80475090 |
| 2',6-dimethoxy-2,3',4,5'-tetrabromodiphenyl ether |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.7063 | 70.63% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.8217 | 82.17% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9463 | 94.63% |
| OATP1B3 inhibitior | + | 0.9700 | 97.00% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8409 | 84.09% |
| P-glycoprotein inhibitior | - | 0.7819 | 78.19% |
| P-glycoprotein substrate | - | 0.9388 | 93.88% |
| CYP3A4 substrate | - | 0.6043 | 60.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3603 | 36.03% |
| CYP3A4 inhibition | - | 0.6929 | 69.29% |
| CYP2C9 inhibition | + | 0.6766 | 67.66% |
| CYP2C19 inhibition | + | 0.9328 | 93.28% |
| CYP2D6 inhibition | - | 0.8915 | 89.15% |
| CYP1A2 inhibition | + | 0.9120 | 91.20% |
| CYP2C8 inhibition | - | 0.6453 | 64.53% |
| CYP inhibitory promiscuity | + | 0.8662 | 86.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6674 | 66.74% |
| Carcinogenicity (trinary) | Non-required | 0.4098 | 40.98% |
| Eye corrosion | - | 0.8485 | 84.85% |
| Eye irritation | + | 0.8160 | 81.60% |
| Skin irritation | - | 0.7605 | 76.05% |
| Skin corrosion | - | 0.9866 | 98.66% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6855 | 68.55% |
| Micronuclear | - | 0.5993 | 59.93% |
| Hepatotoxicity | + | 0.5909 | 59.09% |
| skin sensitisation | - | 0.6876 | 68.76% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7269 | 72.69% |
| Acute Oral Toxicity (c) | III | 0.6854 | 68.54% |
| Estrogen receptor binding | + | 0.8898 | 88.98% |
| Androgen receptor binding | - | 0.7204 | 72.04% |
| Thyroid receptor binding | + | 0.6956 | 69.56% |
| Glucocorticoid receptor binding | + | 0.7363 | 73.63% |
| Aromatase binding | + | 0.8114 | 81.14% |
| PPAR gamma | + | 0.7687 | 76.87% |
| Honey bee toxicity | - | 0.8867 | 88.67% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.9888 | 98.88% |
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 | 90.26% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.12% | 89.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.21% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.97% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.76% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.05% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.00% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.09% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.06% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.51% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11978812 |
| NPASS | NPC221301 |
| LOTUS | LTS0011018 |
| wikiData | Q82305356 |