2,5-Dichloro-2,5-cyclohexadiene-1,4-diol
| Internal ID | 100c39f5-b516-4dc6-b7d4-a93a902b2ab5 |
| Taxonomy | Organohalogen compounds > Halohydrins > Chlorohydrins |
| IUPAC Name | 2,5-dichlorocyclohexa-2,5-diene-1,4-diol |
| SMILES (Canonical) | C1=C(C(C=C(C1O)Cl)O)Cl |
| SMILES (Isomeric) | C1=C(C(C=C(C1O)Cl)O)Cl |
| InChI | InChI=1S/C6H6Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,5-6,9-10H |
| InChI Key | CPXFTNFOQXXRBF-UHFFFAOYSA-N |
| Popularity | 20 references in papers |
| Molecular Formula | C6H6Cl2O2 |
| Molecular Weight | 181.01 g/mol |
| Exact Mass | 179.9744848 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.97 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 2,5-dichlorocyclohexa-2,5-diene-1,4-diol |
| 1,4-Dihydroxyl-2,5-dichloro-2,5-cyclohexadiene |
| 2,5-DDOL |
| AC1L18ED |
| SureCN2693689 |
| 25-DDOL |
| SCHEMBL2693689 |
| CHEBI:28975 |
| c0543 |
| 2,5-dichlorocyclohexa-2,5-dien-1,4-diol |
| 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 | - | 0.5853 | 58.53% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7967 | 79.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9571 | 95.71% |
| OATP1B3 inhibitior | + | 0.9315 | 93.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9435 | 94.35% |
| P-glycoprotein inhibitior | - | 0.9754 | 97.54% |
| P-glycoprotein substrate | - | 0.9944 | 99.44% |
| CYP3A4 substrate | - | 0.7345 | 73.45% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.7520 | 75.20% |
| CYP3A4 inhibition | - | 0.6939 | 69.39% |
| CYP2C9 inhibition | - | 0.5354 | 53.54% |
| CYP2C19 inhibition | + | 0.5941 | 59.41% |
| CYP2D6 inhibition | - | 0.8733 | 87.33% |
| CYP1A2 inhibition | - | 0.6259 | 62.59% |
| CYP2C8 inhibition | - | 0.9699 | 96.99% |
| CYP inhibitory promiscuity | - | 0.5500 | 55.00% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.5266 | 52.66% |
| Carcinogenicity (trinary) | Non-required | 0.5858 | 58.58% |
| Eye corrosion | + | 0.7427 | 74.27% |
| Eye irritation | + | 0.9406 | 94.06% |
| Skin irritation | + | 0.8462 | 84.62% |
| Skin corrosion | + | 0.5960 | 59.60% |
| Ames mutagenesis | - | 0.7917 | 79.17% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8217 | 82.17% |
| Micronuclear | - | 0.6393 | 63.93% |
| Hepatotoxicity | + | 0.7801 | 78.01% |
| skin sensitisation | + | 0.8721 | 87.21% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5809 | 58.09% |
| Acute Oral Toxicity (c) | III | 0.8363 | 83.63% |
| Estrogen receptor binding | - | 0.4902 | 49.02% |
| Androgen receptor binding | - | 0.8568 | 85.68% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.6577 | 65.77% |
| Aromatase binding | - | 0.8176 | 81.76% |
| PPAR gamma | - | 0.6939 | 69.39% |
| Honey bee toxicity | - | 0.8747 | 87.47% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8917 | 89.17% |
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 |
|---|---|---|---|---|
| No predicted targets yet! | ||||
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 64 |
| LOTUS | LTS0193801 |
| wikiData | Q61041493 |