TRI(2-ETHYLHEXYL) PHOSPHATE
General Information
| Mainterm | TRI(2-ETHYLHEXYL) PHOSPHATE |
| CAS Reg.No.(or other ID) | 78-42-2 |
| Regnum |
175.105 176.180 176.210 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6537 |
| IUPAC Name | tris(2-ethylhexyl) phosphate |
| InChI | InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 |
| InChI Key | GTVWRXDRKAHEAD-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC |
| Molecular Formula | C24H51O4P |
| Wikipedia | tris(2-ethylhexyl)phosphate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 434.642 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 21 |
| Complexity | 345.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 O A I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A A C A A D Q C g g A I C A A A A A R A A Q A A A A I A A A A A A A A A A A A A A A A A A A A I A A A A A A A A E A A A A A A G A w A A O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 44.8 |
| Monoisotopic Mass | 434.352 |
| Exact Mass | 434.352 |
| XLogP3 | None |
| XLogP3-AA | 8.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9504 |
| Human Intestinal Absorption | HIA+ | 0.9629 |
| Caco-2 Permeability | Caco2+ | 0.5149 |
| P-glycoprotein Substrate | Non-substrate | 0.6537 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7429 |
| Non-inhibitor | 0.7624 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9064 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5859 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8624 |
| CYP450 2D6 Substrate | Non-substrate | 0.8378 |
| CYP450 3A4 Substrate | Non-substrate | 0.5555 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8850 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8722 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9160 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8648 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8809 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8813 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6912 |
| Non-inhibitor | 0.8118 | |
| AMES Toxicity | Non AMES toxic | 0.9538 |
| Carcinogens | Carcinogens | 0.6866 |
| Fish Toxicity | High FHMT | 0.8910 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9855 |
| Honey Bee Toxicity | High HBT | 0.8640 |
| Biodegradation | Not ready biodegradable | 0.7487 |
| Acute Oral Toxicity | IV | 0.6360 |
| Carcinogenicity (Three-class) | Non-required | 0.6818 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0656 | LogS |
| Caco-2 Permeability | 0.4403 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6459 | LD50, mol/kg |
| Fish Toxicity | 0.8937 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7170 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| 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. |
From ClassyFire