Ethylphosphate
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Basic Info
| Common Name | Ethylphosphate(F05531) |
| 2D Structure | |
| Description | Ethylphosphate is produced by the reaction between diethylphosphate and water, with ethanol as a byproduct. |
| FRCD ID | F05531 |
| CAS Number | 78-40-0 |
| PubChem CID | 6535 |
| Formula | C6H15O4P |
| IUPAC Name | triethyl phosphate |
| InChI Key | DQWPFSLDHJDLRL-UHFFFAOYSA-N |
| InChI | InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 |
| Canonical SMILES | CCOP(=O)(OCC)OCC |
| Isomeric SMILES | CCOP(=O)(OCC)OCC |
| Synonyms |
Phosphoric acid, triethyl ester
TRIETHYL PHOSPHATE
78-40-0
Triethylphosphate
Tris(ethyl) phosphate
Triethoxyphosphine oxide
Triethylfosfat
Ethyl phosphate ((EtO)3PO)
Triethylfosfat [Czech]
Ethyl phosphate (VAN)
|
| Classifies |
Predicted: Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic acids and derivatives |
| Class | Organic phosphoric acids and derivatives |
| Subclass | Phosphate esters |
| Intermediate Tree Nodes | Alkyl phosphates |
| Direct Parent | Trialkyl phosphates |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Trialkyl phosphate - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as trialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly three alkyl chains. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 182.156 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Complexity | 113 |
| Monoisotopic Mass | 182.071 |
| Exact Mass | 182.071 |
| XLogP | 0.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9215 |
| Human Intestinal Absorption | HIA+ | 0.9640 |
| Caco-2 Permeability | Caco2- | 0.5303 |
| P-glycoprotein Substrate | Non-substrate | 0.7973 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8140 |
| Non-inhibitor | 0.8565 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9310 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7252 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8669 |
| CYP450 2D6 Substrate | Non-substrate | 0.8498 |
| CYP450 3A4 Substrate | Non-substrate | 0.6040 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9228 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8962 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9403 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8806 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9283 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8831 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8160 |
| Non-inhibitor | 0.9382 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Carcinogens | 0.8020 |
| Fish Toxicity | High FHMT | 0.6025 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7492 |
| Honey Bee Toxicity | High HBT | 0.9135 |
| Biodegradation | Not ready biodegradable | 0.8418 |
| Acute Oral Toxicity | III | 0.8798 |
| Carcinogenicity (Three-class) | Non-required | 0.5395 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1362 | LogS |
| Caco-2 Permeability | 0.3978 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6232 | LD50, mol/kg |
| Fish Toxicity | 2.0415 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5501 | pIGC50, ug/L |
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Ligand-dependent nuclear transactivation involves either direct homodimer binding to a palindromic estrogen response element (ERE) sequence or association with other DNA-binding transcription factors, such as AP-1/c-Jun, c-Fos, ATF-2, Sp1 and Sp3, to mediate ERE-independent signaling. Ligand binding induces a conformational change allowing subsequent or combinatorial association with multiprotein coactivator complexes through LXXLL motifs of their respective components. Mutual transrepression occurs between the estrogen receptor (ER) and NF-kappa-B in a cell-type specific manner. Decreases NF-kappa-B DNA-binding activity and inhibits NF-kappa-B-mediated transcription from the IL6 promoter and displace RELA/p65 and associated coregulators from the promoter. Recruited to the NF-kappa-B response element of the CCL2 and IL8 promoters and can displace CREBBP. Present with NF-kappa-B components RELA/p65 and NFKB1/p50 on ERE sequences. Can also act synergistically with NF-kappa-B to activate transcription involving respective recruitment adjacent response elements; the function involves CREBBP. Can activate the transcriptional activity of TFF1. Also mediates membrane-initiated estrogen signaling involving various kinase cascades. Isoform 3 is involved in activation of NOS3 and endothelial nitric oxide production. Isoforms lacking one or several functional domains are thought to modulate transcriptional activity by competitive ligand or DNA binding and/or heterodimerization with the full length receptor. Essential for MTA1-mediated transcriptional regulation of BRCA1 and BCAS3. Isoform 3 can bind to ERE and inhibit isoform 1.
- Gene Name:
- ESR1
- Uniprot ID:
- P03372
- Molecular Weight:
- 66215.45 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]