1-Carboxyvinyl carboxyphosphonate
| Internal ID | c1fa38eb-04de-43cd-91a6-99ad344c2267 |
| Taxonomy | Organic acids and derivatives > Organic phosphonic acids and derivatives > Organic phosphonic acids |
| IUPAC Name | 2-[carboxy(hydroxy)phosphoryl]oxyprop-2-enoic acid |
| SMILES (Canonical) | C=C(C(=O)O)OP(=O)(C(=O)O)O |
| SMILES (Isomeric) | C=C(C(=O)O)OP(=O)(C(=O)O)O |
| InChI | InChI=1S/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10) |
| InChI Key | LPUFGTSGSICQBX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C4H5O7P |
| Molecular Weight | 196.05 g/mol |
| Exact Mass | 195.97728949 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | 0.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| Carboxyphosphonoenolpyruvate |
| 2-[carboxy(hydroxy)phosphoryl]oxyprop-2-enoic acid |
| 1-carboxyethenyl hydrogen carboxyphosphonate |
| CHEBI:17056 |
| 2-(carboxy(hydroxy)phosphoryl)oxyprop-2-enoic acid |
| RefChem:75301 |
| 2-(Carboxy-hydroxy-phosphoryl)oxyprop-2-enoic acid |
| C06367 |
| DTXSID301384022 |
| 2-[[Carboxy(hydroxy)phosphoryl]oxy]prop-2-enoic acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7126 | 71.26% |
| Caco-2 | - | 0.9431 | 94.31% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8178 | 81.78% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.9573 | 95.73% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9924 | 99.24% |
| P-glycoprotein inhibitior | - | 0.9657 | 96.57% |
| P-glycoprotein substrate | - | 0.9887 | 98.87% |
| CYP3A4 substrate | - | 0.6500 | 65.00% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.9061 | 90.61% |
| CYP2C9 inhibition | - | 0.8340 | 83.40% |
| CYP2C19 inhibition | - | 0.8273 | 82.73% |
| CYP2D6 inhibition | - | 0.8976 | 89.76% |
| CYP1A2 inhibition | - | 0.8505 | 85.05% |
| CYP2C8 inhibition | - | 0.9304 | 93.04% |
| CYP inhibitory promiscuity | - | 0.9681 | 96.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5578 | 55.78% |
| Carcinogenicity (trinary) | Non-required | 0.5854 | 58.54% |
| Eye corrosion | + | 0.6361 | 63.61% |
| Eye irritation | + | 0.5904 | 59.04% |
| Skin irritation | - | 0.6038 | 60.38% |
| Skin corrosion | - | 0.6158 | 61.58% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8579 | 85.79% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.5661 | 56.61% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7639 | 76.39% |
| Acute Oral Toxicity (c) | III | 0.5690 | 56.90% |
| Estrogen receptor binding | - | 0.8828 | 88.28% |
| Androgen receptor binding | - | 0.8106 | 81.06% |
| Thyroid receptor binding | - | 0.8429 | 84.29% |
| Glucocorticoid receptor binding | - | 0.7844 | 78.44% |
| Aromatase binding | - | 0.6351 | 63.51% |
| PPAR gamma | - | 0.8291 | 82.91% |
| Honey bee toxicity | - | 0.7297 | 72.97% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6855 | 68.55% |
| Fish aquatic toxicity | + | 0.9566 | 95.66% |
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| PubChem | 360637 |
| LOTUS | LTS0063873 |
| wikiData | Q27102190 |