PEG DIBENZOATE
General Information
| Mainterm | PEG DIBENZOATE |
| CAS Reg.No.(or other ID) | 9004-86-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 66750 |
| IUPAC Name | 2-benzoyloxyethyl benzoate |
| InChI | InChI=1S/C16H14O4/c17-15(13-7-3-1-4-8-13)19-11-12-20-16(18)14-9-5-2-6-10-14/h1-10H,11-12H2 |
| InChI Key | XFDQLDNQZFOAFK-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)C(=O)OCCOC(=O)C2=CC=CC=C2 |
| Molecular Formula | C16H14O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 270.284 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Complexity | 282.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B 4 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 w Y A A A A A A A A A A B Q A A A G g A A A A A A D A C g m A I w C I A A B A C I A i D S C A A C A A A k A A A I i A E A C M g J J j K A N R i C M Q A k w A E K q Y e I y C C 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 | 52.6 |
| Monoisotopic Mass | 270.089 |
| Exact Mass | 270.089 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| 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+ | 0.9545 |
| Human Intestinal Absorption | HIA+ | 0.8890 |
| Caco-2 Permeability | Caco2+ | 0.6189 |
| P-glycoprotein Substrate | Non-substrate | 0.6850 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6728 |
| Non-inhibitor | 0.7237 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7341 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9092 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8352 |
| CYP450 2D6 Substrate | Non-substrate | 0.9178 |
| CYP450 3A4 Substrate | Non-substrate | 0.6915 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5273 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.7043 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9326 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6378 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9306 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5357 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9468 |
| Non-inhibitor | 0.8928 | |
| AMES Toxicity | Non AMES toxic | 0.8723 |
| Carcinogens | Non-carcinogens | 0.8076 |
| Fish Toxicity | High FHMT | 0.9297 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9982 |
| Honey Bee Toxicity | High HBT | 0.5709 |
| Biodegradation | Ready biodegradable | 0.6898 |
| Acute Oral Toxicity | III | 0.7919 |
| Carcinogenicity (Three-class) | Non-required | 0.5572 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.5253 | LogS |
| Caco-2 Permeability | 0.8294 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5255 | LD50, mol/kg |
| Fish Toxicity | -0.0584 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.4004 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoate ester - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
From ClassyFire