4-Hydroxy-3,5-dimethoxybenzaldehyde
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 4-Hydroxy-3,5-dimethoxybenzaldehyde |
| CAS number | 134-96-3 |
| COE number | 10340 |
| JECFA number | 1878 |
| Flavouring type | substances |
| FL No. | 05.153 |
| 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 | 8655 |
| IUPAC Name | 4-hydroxy-3,5-dimethoxybenzaldehyde |
| InChI | InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 |
| InChI Key | KCDXJAYRVLXPFO-UHFFFAOYSA-N |
| Canonical SMILES | COC1=CC(=CC(=C1O)OC)C=O |
| Molecular Formula | C9H10O4 |
| Wikipedia | syringaldehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 182.175 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 157.0 |
| 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 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 C A A A D A S g m A I y B o A A B g C I A i h S g A A C C A A k I A A A i A E G i M g N J z K G N R q A c S M l w B U L u Y e K 7 B z O I A A B C A A A Q A B A A A I Q A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 55.8 |
| Monoisotopic Mass | 182.058 |
| Exact Mass | 182.058 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.8237 |
| Human Intestinal Absorption | HIA+ | 0.9834 |
| Caco-2 Permeability | Caco2+ | 0.8169 |
| P-glycoprotein Substrate | Non-substrate | 0.6475 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8233 |
| Non-inhibitor | 0.8143 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8989 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8953 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8017 |
| CYP450 2D6 Substrate | Non-substrate | 0.8495 |
| CYP450 3A4 Substrate | Non-substrate | 0.6116 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6708 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9870 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9356 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6495 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8604 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8207 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9759 |
| Non-inhibitor | 0.9637 | |
| AMES Toxicity | Non AMES toxic | 0.9379 |
| Carcinogens | Non-carcinogens | 0.8579 |
| Fish Toxicity | High FHMT | 0.7821 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9584 |
| Honey Bee Toxicity | High HBT | 0.7826 |
| Biodegradation | Ready biodegradable | 0.7495 |
| Acute Oral Toxicity | III | 0.6529 |
| Carcinogenicity (Three-class) | Non-required | 0.6717 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6940 | LogS |
| Caco-2 Permeability | 1.2195 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5073 | LD50, mol/kg |
| Fish Toxicity | 1.1594 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0450 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenols |
| Subclass | Methoxyphenols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Methoxyphenols |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Methoxyphenol - Dimethoxybenzene - M-dimethoxybenzene - Hydroxybenzaldehyde - Anisole - Benzaldehyde - Benzoyl - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aryl-aldehyde - Monocyclic benzene moiety - Ether - Organooxygen compound - Aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
From ClassyFire