DIBENZYL PHTHALATE
General Information
| Mainterm | DIBENZYL PHTHALATE |
| CAS Reg.No.(or other ID) | 523-31-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 220773 |
| IUPAC Name | dibenzyl benzene-1,2-dicarboxylate |
| InChI | InChI=1S/C22H18O4/c23-21(25-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(24)26-16-18-11-5-2-6-12-18/h1-14H,15-16H2 |
| InChI Key | UCVPKAZCQPRWAY-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)OCC3=CC=CC=C3 |
| Molecular Formula | C22H18O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 346.382 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 8 |
| Complexity | 407.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 M A A A A A A A A A B U 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 I J j K A N R i C M Q A k w A E I q Y f L y K C O g A A A A A A Q A A A A A A A A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 52.6 |
| Monoisotopic Mass | 346.121 |
| Exact Mass | 346.121 |
| 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+ | 0.9668 |
| Human Intestinal Absorption | HIA+ | 0.9422 |
| Caco-2 Permeability | Caco2+ | 0.6926 |
| P-glycoprotein Substrate | Non-substrate | 0.7106 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7262 |
| Non-inhibitor | 0.7952 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7823 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9397 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8154 |
| CYP450 2D6 Substrate | Non-substrate | 0.9273 |
| CYP450 3A4 Substrate | Non-substrate | 0.7541 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6492 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5518 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9052 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6365 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8965 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7176 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9571 |
| Non-inhibitor | 0.9418 | |
| AMES Toxicity | Non AMES toxic | 0.9555 |
| Carcinogens | Non-carcinogens | 0.6998 |
| Fish Toxicity | High FHMT | 0.9823 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9881 |
| Honey Bee Toxicity | High HBT | 0.5819 |
| Biodegradation | Ready biodegradable | 0.6668 |
| Acute Oral Toxicity | III | 0.7068 |
| Carcinogenicity (Three-class) | Non-required | 0.6566 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8336 | LogS |
| Caco-2 Permeability | 0.9560 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7323 | LD50, mol/kg |
| Fish Toxicity | -0.1076 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0426 | 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 | Benzyloxycarbonyl - 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