Bis(2-ethylheptyl) phthalate
| Internal ID | be7435b9-fc08-4bc5-8304-b69a9ab2805f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | bis(2-ethylheptyl) benzene-1,2-dicarboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H42O4/c1-5-9-11-15-21(7-3)19-29-25(27)23-17-13-14-18-24(23)26(28)30-20-22(8-4)16-12-10-6-2/h13-14,17-18,21-22H,5-12,15-16,19-20H2,1-4H3 |
| InChI Key | SGKJLUZIKNCQOM-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C26H42O4 |
| Molecular Weight | 418.60 g/mol |
| Exact Mass | 418.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 7.21 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| 70152-36-2 |
| EINECS 274-344-7 |
| bis(2-ethylheptyl) benzene-1,2-dicarboxylate |
| CHEMBL520730 |
| DTXSID20990398 |
| 1,2-benzenedicarboxylic acid 1,2-bis(2-ethylheptyl)ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.6017 | 60.17% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8662 | 86.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9027 | 90.27% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8511 | 85.11% |
| P-glycoprotein inhibitior | + | 0.7549 | 75.49% |
| P-glycoprotein substrate | - | 0.8161 | 81.61% |
| CYP3A4 substrate | - | 0.5646 | 56.46% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8221 | 82.21% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.7448 | 74.48% |
| CYP2C19 inhibition | - | 0.6310 | 63.10% |
| CYP2D6 inhibition | - | 0.8432 | 84.32% |
| CYP1A2 inhibition | - | 0.6539 | 65.39% |
| CYP2C8 inhibition | - | 0.7326 | 73.26% |
| CYP inhibitory promiscuity | - | 0.6709 | 67.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6623 | 66.23% |
| Carcinogenicity (trinary) | Warning | 0.5434 | 54.34% |
| Eye corrosion | - | 0.9450 | 94.50% |
| Eye irritation | + | 0.6016 | 60.16% |
| Skin irritation | - | 0.9073 | 90.73% |
| Skin corrosion | - | 0.9939 | 99.39% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8435 | 84.35% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5573 | 55.73% |
| skin sensitisation | - | 0.7924 | 79.24% |
| Respiratory toxicity | - | 0.9556 | 95.56% |
| Reproductive toxicity | + | 0.5004 | 50.04% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.6353 | 63.53% |
| Acute Oral Toxicity (c) | IV | 0.7176 | 71.76% |
| Estrogen receptor binding | - | 0.7886 | 78.86% |
| Androgen receptor binding | + | 0.8059 | 80.59% |
| Thyroid receptor binding | - | 0.5665 | 56.65% |
| Glucocorticoid receptor binding | - | 0.4895 | 48.95% |
| Aromatase binding | - | 0.7316 | 73.16% |
| PPAR gamma | - | 0.7908 | 79.08% |
| Honey bee toxicity | - | 0.9827 | 98.27% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.8004 | 80.04% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.52% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.32% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.42% | 85.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.88% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.39% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.36% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.99% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.79% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.68% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.97% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.50% | 92.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.24% | 95.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.82% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.40% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.58% | 91.11% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.95% | 83.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.29% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3017990 |
| LOTUS | LTS0066792 |
| wikiData | Q82979872 |