O-METHOXYBENZALDEHYDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | O-METHOXYBENZALDEHYDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 135-02-4 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8658 |
| IUPAC Name | 2-methoxybenzaldehyde |
| InChI | InChI=1S/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3 |
| InChI Key | PKZJLOCLABXVMC-UHFFFAOYSA-N |
| Canonical SMILES | COC1=CC=CC=C1C=O |
| Molecular Formula | C8H8O2 |
| Wikipedia | O-anisaldehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.15 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 112.0 |
| 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 C M g M J j a E N R q A M W A k 4 B E I q Y e I y C C O A A A A A A A I A A A A A A A A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 136.052 |
| Exact Mass | 136.052 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9587 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.9092 |
| P-glycoprotein Substrate | Non-substrate | 0.7338 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8241 |
| Non-inhibitor | 0.9395 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8390 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9157 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7802 |
| CYP450 2D6 Substrate | Non-substrate | 0.8148 |
| CYP450 3A4 Substrate | Non-substrate | 0.6548 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8398 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9588 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9704 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5779 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9626 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6640 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8831 |
| Non-inhibitor | 0.9686 | |
| AMES Toxicity | Non AMES toxic | 0.8981 |
| Carcinogens | Non-carcinogens | 0.8296 |
| Fish Toxicity | High FHMT | 0.7944 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9653 |
| Honey Bee Toxicity | High HBT | 0.8218 |
| Biodegradation | Ready biodegradable | 0.8773 |
| Acute Oral Toxicity | III | 0.8246 |
| Carcinogenicity (Three-class) | Non-required | 0.5245 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4724 | LogS |
| Caco-2 Permeability | 1.8262 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7676 | LD50, mol/kg |
| Fish Toxicity | 0.9238 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1215 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoyl derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoyl derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Methoxybenzene - Phenol ether - Benzoyl - Benzaldehyde - Anisole - Aryl-aldehyde - Alkyl aryl ether - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). |
From ClassyFire