Piperonal
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Piperonal |
| CAS number | 120-57-0 |
| COE number | 104 |
| JECFA number | 896 |
| Flavouring type | substances |
| FL No. | 05.016 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8438 |
| IUPAC Name | 1,3-benzodioxole-5-carbaldehyde |
| InChI | InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2 |
| InChI Key | SATCULPHIDQDRE-UHFFFAOYSA-N |
| Canonical SMILES | C1OC2=C(O1)C=C(C=C2)C=O |
| Molecular Formula | C8H6O3 |
| Wikipedia | piperonal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 150.133 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 157.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B w M 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 w D o A A B A C I A i h S g A A C C A A k I A A I i A E G i M g d J j K E N R q g M S I k w B E O q Y e K z B D 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 | 35.5 |
| Monoisotopic Mass | 150.032 |
| Exact Mass | 150.032 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9600 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6204 |
| P-glycoprotein Substrate | Non-substrate | 0.7732 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8842 |
| Non-inhibitor | 0.8608 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8637 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7395 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8762 |
| CYP450 2D6 Substrate | Non-substrate | 0.8990 |
| CYP450 3A4 Substrate | Non-substrate | 0.7317 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8959 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7487 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.5956 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6684 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6551 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5270 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9816 |
| Non-inhibitor | 0.9679 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.8888 |
| Fish Toxicity | High FHMT | 0.6306 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9169 |
| Honey Bee Toxicity | High HBT | 0.7282 |
| Biodegradation | Ready biodegradable | 0.9112 |
| Acute Oral Toxicity | III | 0.8039 |
| Carcinogenicity (Three-class) | Non-required | 0.4879 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6928 | LogS |
| Caco-2 Permeability | 1.5382 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7760 | LD50, mol/kg |
| Fish Toxicity | 1.6479 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1879 | 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 - Aryl-aldehyde - Benzenoid - Oxacycle - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - 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