TRIPHENYL PHOSPHATE
General Information
| Mainterm | TRIPHENYL PHOSPHATE |
| CAS Reg.No.(or other ID) | 115-86-6 |
| Regnum |
175.105 177.2420 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8289 |
| IUPAC Name | triphenyl phosphate |
| InChI | InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H |
| InChI Key | XZZNDPSIHUTMOC-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 |
| Molecular Formula | (C6H5)3PO4 |
| Wikipedia | triphenyl phosphate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 326.288 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Complexity | 325.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 w Y M A A A A A A A A A B U A A A G g A A A C A A C A S A k A A w B o A A A R C A Q C B C A I A C A A A g I A A I i A A G C I g I J i K A E R K A M A A k w B E I i A e A Q 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 = = |
| Topological Polar Surface Area | 44.8 |
| Monoisotopic Mass | 326.071 |
| Exact Mass | 326.071 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| 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 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9614 |
| Human Intestinal Absorption | HIA+ | 0.9865 |
| Caco-2 Permeability | Caco2+ | 0.5693 |
| P-glycoprotein Substrate | Non-substrate | 0.7740 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6831 |
| Non-inhibitor | 0.9620 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8600 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8752 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7929 |
| CYP450 2D6 Substrate | Non-substrate | 0.8343 |
| CYP450 3A4 Substrate | Non-substrate | 0.5550 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5201 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5909 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9415 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5767 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5871 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5214 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7392 |
| Non-inhibitor | 0.8860 | |
| AMES Toxicity | Non AMES toxic | 0.9176 |
| Carcinogens | Non-carcinogens | 0.6594 |
| Fish Toxicity | High FHMT | 0.9045 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9715 |
| Honey Bee Toxicity | High HBT | 0.9126 |
| Biodegradation | Not ready biodegradable | 0.5800 |
| Acute Oral Toxicity | III | 0.7876 |
| Carcinogenicity (Three-class) | Warning | 0.4820 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.2262 | LogS |
| Caco-2 Permeability | 0.4792 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9584 | LD50, mol/kg |
| Fish Toxicity | 0.0644 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0009 | 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 | Aryl phosphates |
| Direct Parent | Aryl phosphotriesters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aryl phosphotriester - Phenoxy compound - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl phosphotriesters. These are aryl phosphates in which the phosphate is esterified at exactly three positions. |
From ClassyFire