2,5-Dimethylphenol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2,5-Dimethylphenol |
| CAS number | 95-87-4 |
| COE number | 537 |
| JECFA number | 706 |
| Flavouring type | substances |
| FL No. | 04.019 |
| 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 | 7267 |
| IUPAC Name | 2,5-dimethylphenol |
| InChI | InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3 |
| InChI Key | NKTOLZVEWDHZMU-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=C(C=C1)C)O |
| Molecular Formula | C8H10O |
| Wikipedia | 2,5-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 | 90.6 |
| 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 I 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 D A O Q A A B A A A I A A C A A A I A A B 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+ | 0.9426 |
| Human Intestinal Absorption | HIA+ | 0.9944 |
| Caco-2 Permeability | Caco2+ | 0.9392 |
| P-glycoprotein Substrate | Non-substrate | 0.7464 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9608 |
| Non-inhibitor | 0.9920 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8893 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8407 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7499 |
| CYP450 2D6 Substrate | Non-substrate | 0.5542 |
| CYP450 3A4 Substrate | Non-substrate | 0.6576 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7901 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9344 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9479 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8491 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9204 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7701 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8691 |
| Non-inhibitor | 0.9230 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.7622 |
| Fish Toxicity | High FHMT | 0.7423 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9270 |
| Honey Bee Toxicity | High HBT | 0.7995 |
| Biodegradation | Not ready biodegradable | 0.5738 |
| Acute Oral Toxicity | III | 0.7389 |
| Carcinogenicity (Three-class) | Non-required | 0.6663 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3727 | LogS |
| Caco-2 Permeability | 1.7721 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4090 | LD50, mol/kg |
| Fish Toxicity | 1.2092 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1631 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Xylenes |
| Intermediate Tree Nodes | Xylenols |
| Direct Parent | p-Xylenols |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | P-xylenol - P-xylene - O-cresol - M-cresol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as p-xylenols. These are aromatic compounds that contain a p-xylenol moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions, and at least one hydroxyl group. |
From ClassyFire