3,5-Dimethylphenol
General Information
| Chemical name | 3,5-Dimethylphenol |
| CAS number | 108-68-9 |
| COE number | 538 |
| Flavouring type | substances |
| FL No. | 04.020 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7948 |
| IUPAC Name | 3,5-dimethylphenol |
| InChI | InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3 |
| InChI Key | TUAMRELNJMMDMT-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=CC(=C1)O)C |
| Molecular Formula | C8H10O |
| Wikipedia | 3,5-xylenol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 122.167 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 80.6 |
| 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 C A A A D A S A m A A y B o A A A g C A A i B C A A A C A A A g I A A A i A A G C I g I J i K C E R K A c A A k w B E I m A e A w F A O A A A D A A A A A A A A A A Y A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 122.073 |
| Exact Mass | 122.073 |
| 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+ | 0.9042 |
| Human Intestinal Absorption | HIA+ | 0.9948 |
| Caco-2 Permeability | Caco2+ | 0.9297 |
| P-glycoprotein Substrate | Non-substrate | 0.7507 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9740 |
| Non-inhibitor | 0.9906 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8875 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7383 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7642 |
| CYP450 2D6 Substrate | Non-substrate | 0.7767 |
| CYP450 3A4 Substrate | Non-substrate | 0.6695 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6522 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9556 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9602 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9110 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8805 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8909 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8664 |
| Non-inhibitor | 0.9485 | |
| AMES Toxicity | Non AMES toxic | 0.9476 |
| Carcinogens | Non-carcinogens | 0.6936 |
| Fish Toxicity | High FHMT | 0.6679 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9518 |
| Honey Bee Toxicity | High HBT | 0.8389 |
| Biodegradation | Not ready biodegradable | 0.5259 |
| Acute Oral Toxicity | III | 0.7968 |
| Carcinogenicity (Three-class) | Non-required | 0.6979 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4575 | LogS |
| Caco-2 Permeability | 1.6668 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2715 | LD50, mol/kg |
| Fish Toxicity | 1.5093 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2065 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenols |
| Subclass | Cresols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Meta cresols |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | M-xylene - Xylene - M-cresol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively. |
From ClassyFire