PIPERONYL ACETATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | PIPERONYL ACETATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 326-61-4 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 9473 |
| IUPAC Name | 1,3-benzodioxol-5-ylmethyl acetate |
| InChI | InChI=1S/C10H10O4/c1-7(11)12-5-8-2-3-9-10(4-8)14-6-13-9/h2-4H,5-6H2,1H3 |
| InChI Key | PFWYHTORQZAGCA-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)OCC1=CC2=C(C=C1)OCO2 |
| Molecular Formula | C10H10O4 |
| Wikipedia | piperonyl acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 194.186 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 216.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w O A A A A A A A A A A A A A A A A A A A A S A A A A A w A A A A A A A A A E g B A A A A G g A A A A A A D A S g m A M y D o A A B A C I A i D S C A A C C A A g I A A I i A A G i I g d J i K E M R q i M C I k w B E O q A f A 4 D w O I A A B A A A A Q A B A A A I A A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 44.8 |
| Monoisotopic Mass | 194.058 |
| Exact Mass | 194.058 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9426 |
| Human Intestinal Absorption | HIA+ | 0.9908 |
| Caco-2 Permeability | Caco2+ | 0.6256 |
| P-glycoprotein Substrate | Non-substrate | 0.5387 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7304 |
| Inhibitor | 0.5477 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8025 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7109 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8309 |
| CYP450 2D6 Substrate | Non-substrate | 0.8640 |
| CYP450 3A4 Substrate | Non-substrate | 0.6586 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9217 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6521 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.5499 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8030 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.6561 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8183 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9641 |
| Non-inhibitor | 0.9451 | |
| AMES Toxicity | Non AMES toxic | 0.6295 |
| Carcinogens | Non-carcinogens | 0.8632 |
| Fish Toxicity | High FHMT | 0.9333 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9209 |
| Honey Bee Toxicity | High HBT | 0.7356 |
| Biodegradation | Ready biodegradable | 0.6672 |
| Acute Oral Toxicity | III | 0.8290 |
| Carcinogenicity (Three-class) | Warning | 0.4991 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7111 | LogS |
| Caco-2 Permeability | 1.0543 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9975 | LD50, mol/kg |
| Fish Toxicity | 0.9123 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1470 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzodioxoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzodioxoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzodioxole - Benzenoid - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
From ClassyFire