6-Methylquinoline
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 6-Methylquinoline |
| CAS number | 91-62-3 |
| COE number | 2339 |
| JECFA number | 1302 |
| Flavouring type | substances |
| FL No. | 14.042 |
| 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 | 7059 |
| IUPAC Name | 6-methylquinoline |
| InChI | InChI=1S/C10H9N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H3 |
| InChI Key | LUYISICIYVKBTA-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC2=C(C=C1)N=CC=C2 |
| Molecular Formula | C10H9N |
| Wikipedia | 6-methylquinoline |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 143.189 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 133.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B y 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 A 8 Q A A A A A A A A A C x 8 A A A H A A A A A A A D A j B H g Q + w P I I E A C g A z R n R A C C g C A x A i A I 2 C A 4 Z J g I I O L A k Z G E I A h g g A D I y A c Q g M A O C A A C A A A C A A A Q A A Q A A A Q A A A A A A A A A A A = = |
| Topological Polar Surface Area | 12.9 |
| Monoisotopic Mass | 143.073 |
| Exact Mass | 143.073 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9843 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7316 |
| P-glycoprotein Substrate | Non-substrate | 0.6957 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9307 |
| Non-inhibitor | 0.9721 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7734 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6679 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7755 |
| CYP450 2D6 Substrate | Non-substrate | 0.8226 |
| CYP450 3A4 Substrate | Non-substrate | 0.7131 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8974 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6730 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7249 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8342 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8310 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7023 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9514 |
| Non-inhibitor | 0.8562 | |
| AMES Toxicity | AMES toxic | 0.9108 |
| Carcinogens | Non-carcinogens | 0.9288 |
| Fish Toxicity | High FHMT | 0.5766 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8835 |
| Honey Bee Toxicity | High HBT | 0.5402 |
| Biodegradation | Not ready biodegradable | 0.8665 |
| Acute Oral Toxicity | III | 0.8381 |
| Carcinogenicity (Three-class) | Non-required | 0.7083 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1670 | LogS |
| Caco-2 Permeability | 1.6846 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0970 | LD50, mol/kg |
| Fish Toxicity | 1.9939 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5077 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Quinolines and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Quinolines and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Quinoline - Benzenoid - Pyridine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene. |
From ClassyFire