DI(BUTOXYETHYL) PHTHALATE
General Information
| Mainterm | DI(BUTOXYETHYL) PHTHALATE |
| CAS Reg.No.(or other ID) | 117-83-9 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8345 |
| IUPAC Name | bis(2-butoxyethyl) benzene-1,2-dicarboxylate |
| InChI | InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3 |
| InChI Key | CMCJNODIWQEOAI-UHFFFAOYSA-N |
| Canonical SMILES | CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC |
| Molecular Formula | C20H30O6 |
| Wikipedia | dibutoxyethylphthalate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 366.454 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 16 |
| Complexity | 349.0 |
| 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 A A A A A A A A A A A B A A A A G g A A A A A A D A C g m A I y 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 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 | 71.1 |
| Monoisotopic Mass | 366.204 |
| Exact Mass | 366.204 |
| 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+ | 0.9441 |
| Human Intestinal Absorption | HIA+ | 0.9896 |
| Caco-2 Permeability | Caco2+ | 0.6578 |
| P-glycoprotein Substrate | Substrate | 0.6031 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5711 |
| Non-inhibitor | 0.8629 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8357 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8677 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8633 |
| CYP450 2D6 Substrate | Non-substrate | 0.8538 |
| CYP450 3A4 Substrate | Non-substrate | 0.5984 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5930 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7722 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8852 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6179 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8664 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8100 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9107 |
| Non-inhibitor | 0.7564 | |
| AMES Toxicity | Non AMES toxic | 0.7902 |
| Carcinogens | Non-carcinogens | 0.8036 |
| Fish Toxicity | High FHMT | 0.9921 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9996 |
| Honey Bee Toxicity | Low HBT | 0.5270 |
| Biodegradation | Ready biodegradable | 0.8296 |
| Acute Oral Toxicity | IV | 0.6396 |
| Carcinogenicity (Three-class) | Warning | 0.5129 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.7128 | LogS |
| Caco-2 Permeability | 1.0505 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6726 | LD50, mol/kg |
| Fish Toxicity | 0.5546 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2422 | 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 - Ether - Dialkyl ether - 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