BUTYL OCTYL PHTHALATE
General Information
| Mainterm | BUTYL OCTYL PHTHALATE |
| CAS Reg.No.(or other ID) | 84-78-6 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 66540 |
| IUPAC Name | 1-O-butyl 2-O-octyl benzene-1,2-dicarboxylate |
| InChI | InChI=1S/C20H30O4/c1-3-5-7-8-9-12-16-24-20(22)18-14-11-10-13-17(18)19(21)23-15-6-4-2/h10-11,13-14H,3-9,12,15-16H2,1-2H3 |
| InChI Key | MURWRBWZIMXKGC-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC |
| Molecular Formula | C20H30O4 |
| Wikipedia | butyl octyl phthalate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 334.456 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 14 |
| Complexity | 354.0 |
| 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 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 | 334.214 |
| Exact Mass | 334.214 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| 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+ | 0.9455 |
| Human Intestinal Absorption | HIA+ | 0.9770 |
| Caco-2 Permeability | Caco2+ | 0.7002 |
| P-glycoprotein Substrate | Substrate | 0.5000 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7542 |
| Non-inhibitor | 0.8654 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8266 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8914 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8622 |
| CYP450 2D6 Substrate | Non-substrate | 0.8757 |
| CYP450 3A4 Substrate | Non-substrate | 0.5960 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6448 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8318 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8275 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6765 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6788 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8980 |
| Non-inhibitor | 0.7517 | |
| AMES Toxicity | Non AMES toxic | 0.9504 |
| Carcinogens | Non-carcinogens | 0.7741 |
| Fish Toxicity | High FHMT | 0.9924 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9999 |
| Honey Bee Toxicity | High HBT | 0.5227 |
| Biodegradation | Ready biodegradable | 0.7764 |
| Acute Oral Toxicity | IV | 0.6802 |
| Carcinogenicity (Three-class) | Warning | 0.5091 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.7280 | LogS |
| Caco-2 Permeability | 0.9491 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.0217 | LD50, mol/kg |
| Fish Toxicity | 0.0302 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.8389 | 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