VERATRALDEHYDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | METHYL VANILLIN, PROTOCATECHUALDEHYDE DIMETHYL ETHER, VANILLIN METHYL ETHER, VERATRIC ALDEHYDE |
| Chemical Names: | 3,4-DIMETHOXYBENZALDEHYDE |
| CAS number: | 120-14-9 |
| COE number: | 106 |
| JECFA number: | 877 |
| FEMA number: | 3109 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2001 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 909-JECFA 57/84 |
| Tox Monograph: | FAS 48-JECFA 57/273 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/144 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8419 |
| IUPAC Name | 3,4-dimethoxybenzaldehyde |
| InChI | InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3 |
| InChI Key | WJUFSDZVCOTFON-UHFFFAOYSA-N |
| Canonical SMILES | COC1=C(C=C(C=C1)C=O)OC |
| Molecular Formula | C9H10O3 |
| Wikipedia | veratraldehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 166.176 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 147.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M 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 S g m A I y B 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 N J j K E N R q A M S I k w B E K 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 | 166.063 |
| Exact Mass | 166.063 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8687 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.9253 |
| P-glycoprotein Substrate | Non-substrate | 0.6844 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7523 |
| Non-inhibitor | 0.8929 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8808 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9245 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8113 |
| CYP450 2D6 Substrate | Non-substrate | 0.7941 |
| CYP450 3A4 Substrate | Non-substrate | 0.5834 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7171 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9554 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9658 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5130 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9153 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6546 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9696 |
| Non-inhibitor | 0.9380 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.8474 |
| Fish Toxicity | High FHMT | 0.7675 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7926 |
| Honey Bee Toxicity | High HBT | 0.8096 |
| Biodegradation | Ready biodegradable | 0.7256 |
| Acute Oral Toxicity | III | 0.9100 |
| Carcinogenicity (Three-class) | Non-required | 0.4940 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8753 | LogS |
| Caco-2 Permeability | 1.6082 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9517 | LD50, mol/kg |
| Fish Toxicity | 1.8700 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4376 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Methoxybenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dimethoxybenzenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Dimethoxybenzene - O-dimethoxybenzene - Anisole - Benzaldehyde - Benzoyl - Phenol ether - Phenoxy compound - Aryl-aldehyde - Alkyl aryl ether - Ether - Organooxygen compound - Aldehyde - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. |
From ClassyFire