o-Tolualdehyde
General Information
| Chemical name | o-Tolualdehyde |
| CAS number | 529-20-4 |
| Flavouring type | substances |
| FL No. | 05.026 |
| 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 | 10722 |
| IUPAC Name | 2-methylbenzaldehyde |
| InChI | InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3 |
| InChI Key | BTFQKIATRPGRBS-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=CC=C1C=O |
| Molecular Formula | C8H8O |
| Wikipedia | O-tolualdehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 120.151 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 98.7 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w I 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 C g m A I y A I A A A A C I A i h S g A A C A A A k A A A I i A E A A M g I I D K A F R C A I Q A g g A A I i Y c I i I C O g A A A A A A Q A A A A A A A A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 120.058 |
| Exact Mass | 120.058 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9853 |
| Human Intestinal Absorption | HIA+ | 0.9974 |
| Caco-2 Permeability | Caco2+ | 0.9296 |
| P-glycoprotein Substrate | Non-substrate | 0.7582 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9377 |
| Non-inhibitor | 0.9911 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8804 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7683 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7518 |
| CYP450 2D6 Substrate | Non-substrate | 0.9235 |
| CYP450 3A4 Substrate | Non-substrate | 0.7853 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5729 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9211 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9626 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8783 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9683 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7774 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9342 |
| Non-inhibitor | 0.9666 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.6436 |
| Fish Toxicity | High FHMT | 0.8081 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9974 |
| Honey Bee Toxicity | High HBT | 0.6336 |
| Biodegradation | Ready biodegradable | 0.5705 |
| Acute Oral Toxicity | III | 0.9055 |
| Carcinogenicity (Three-class) | Non-required | 0.6969 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4531 | LogS |
| Caco-2 Permeability | 2.0765 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6967 | LD50, mol/kg |
| Fish Toxicity | 1.3209 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0983 | 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 | Benzoyl - Benzaldehyde - Aryl-aldehyde - Toluene - 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