4-Chloro-beta-(4-chlorophenyl)benzeneethanol
| Internal ID | 7808814d-f4ba-48f7-ae3e-a703482a33cd |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | 2,2-bis(4-chlorophenyl)ethanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H12Cl2O/c15-12-5-1-10(2-6-12)14(9-17)11-3-7-13(16)8-4-11/h1-8,14,17H,9H2 |
| InChI Key | ZVIDYKRNLNAXFT-UHFFFAOYSA-N |
| Popularity | 38 references in papers |
| Molecular Formula | C14H12Cl2O |
| Molecular Weight | 267.10 g/mol |
| Exact Mass | 266.0265204 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.12 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 2,2-Bis(4-chlorophenyl)ethanol |
| 2642-82-2 |
| p,p'-Ddoh |
| 2,2-Bis(4-chlorophenyl)-1-hydroxyethane |
| Ethanol, 2,2-bis(p-chlorophenyl)- |
| DTXSID5041308 |
| Benzeneethanol, 4-chloro-beta-(4-chlorophenyl)- |
| 4-Chloro-beta-(4-chlorophenyl)benzeneethanol |
| NSC-8942 |
| 59856K2U1E |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | + | 0.7483 | 74.83% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7353 | 73.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9540 | 95.40% |
| OATP1B3 inhibitior | + | 0.9246 | 92.46% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9230 | 92.30% |
| P-glycoprotein inhibitior | - | 0.8978 | 89.78% |
| P-glycoprotein substrate | - | 0.9917 | 99.17% |
| CYP3A4 substrate | - | 0.7712 | 77.12% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.7169 | 71.69% |
| CYP3A4 inhibition | - | 0.8967 | 89.67% |
| CYP2C9 inhibition | - | 0.5571 | 55.71% |
| CYP2C19 inhibition | + | 0.9153 | 91.53% |
| CYP2D6 inhibition | - | 0.8945 | 89.45% |
| CYP1A2 inhibition | + | 0.8916 | 89.16% |
| CYP2C8 inhibition | - | 0.9459 | 94.59% |
| CYP inhibitory promiscuity | + | 0.5456 | 54.56% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5634 | 56.34% |
| Carcinogenicity (trinary) | Non-required | 0.7518 | 75.18% |
| Eye corrosion | + | 0.7884 | 78.84% |
| Eye irritation | + | 0.9182 | 91.82% |
| Skin irritation | + | 0.7811 | 78.11% |
| Skin corrosion | + | 0.7187 | 71.87% |
| Ames mutagenesis | - | 0.8823 | 88.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6047 | 60.47% |
| Micronuclear | - | 0.5732 | 57.32% |
| Hepatotoxicity | - | 0.5446 | 54.46% |
| skin sensitisation | + | 0.6332 | 63.32% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6132 | 61.32% |
| Acute Oral Toxicity (c) | III | 0.7081 | 70.81% |
| Estrogen receptor binding | + | 0.8905 | 89.05% |
| Androgen receptor binding | + | 0.5537 | 55.37% |
| Thyroid receptor binding | + | 0.6447 | 64.47% |
| Glucocorticoid receptor binding | - | 0.6306 | 63.06% |
| Aromatase binding | + | 0.7132 | 71.32% |
| PPAR gamma | + | 0.7873 | 78.73% |
| Honey bee toxicity | - | 0.8770 | 87.70% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9512 | 95.12% |
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 |
|---|---|---|---|---|
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.35% | 86.92% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.38% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.15% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.00% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.73% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.10% | 96.09% |
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 | 17533 |
| LOTUS | LTS0068185 |
| wikiData | Q27103677 |