TRIBUTOXYETHYL PHOSPHATE
General Information
| Mainterm | TRIBUTOXYETHYL PHOSPHATE |
| CAS Reg.No.(or other ID) | 78-51-3 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6540 |
| IUPAC Name | tris(2-butoxyethyl) phosphate |
| InChI | InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 |
| InChI Key | WTLBZVNBAKMVDP-UHFFFAOYSA-N |
| Canonical SMILES | CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC |
| Molecular Formula | C18H39O7P |
| Wikipedia | tris(2-butoxyethyl) phosphate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 398.477 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 21 |
| Complexity | 281.0 |
| 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 C A C g g A I C A A A A B 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 B A A A A A A A C A A A E A A A C 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 = = |
| Topological Polar Surface Area | 72.4 |
| Monoisotopic Mass | 398.243 |
| Exact Mass | 398.243 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| 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+ | 0.9599 |
| Human Intestinal Absorption | HIA+ | 0.9794 |
| Caco-2 Permeability | Caco2+ | 0.5000 |
| P-glycoprotein Substrate | Non-substrate | 0.5617 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6152 |
| Non-inhibitor | 0.9132 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9130 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5554 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8699 |
| CYP450 2D6 Substrate | Non-substrate | 0.8282 |
| CYP450 3A4 Substrate | Non-substrate | 0.5218 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8921 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8634 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9293 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8462 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9037 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9346 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6863 |
| Non-inhibitor | 0.7886 | |
| AMES Toxicity | Non AMES toxic | 0.9189 |
| Carcinogens | Carcinogens | 0.6475 |
| Fish Toxicity | High FHMT | 0.8077 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9658 |
| Honey Bee Toxicity | High HBT | 0.8283 |
| Biodegradation | Not ready biodegradable | 0.8046 |
| Acute Oral Toxicity | III | 0.8253 |
| Carcinogenicity (Three-class) | Non-required | 0.5589 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4104 | LogS |
| Caco-2 Permeability | 0.4841 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0921 | LD50, mol/kg |
| Fish Toxicity | 1.1744 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3095 | 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 - Ether - Dialkyl ether - 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