5,6,7,8-Tetrahydroquinoxaline
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 5,6,7,8-Tetrahydroquinoxaline |
| CAS number | 34413-35-9 |
| COE number | 721 |
| JECFA number | 952 |
| Flavouring type | substances |
| FL No. | 14.015 |
| 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 | 36822 |
| IUPAC Name | 5,6,7,8-tetrahydroquinoxaline |
| InChI | InChI=1S/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h5-6H,1-4H2 |
| InChI Key | XCZPDOCRSYZOBI-UHFFFAOYSA-N |
| Canonical SMILES | C1CCC2=NC=CN=C2C1 |
| Molecular Formula | C8H10N2 |
| Wikipedia | 5,6,7,8-tetrahydroquinoxaline |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.182 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 99.8 |
| CACTVS Substructure Key Fingerprint | A A A D c c B z 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 g A A A H A A A A A A A C A j B F g Q s g B I I E A C g A R R n R A A A g C Q x E i A I W A A 4 c A g A Y E J A k A C U A A A g g A D I S A M Q A A A A A A A A A A A A A A A A A A A A A A A A Q A A A A A A A A A = = |
| Topological Polar Surface Area | 25.8 |
| Monoisotopic Mass | 134.084 |
| Exact Mass | 134.084 |
| XLogP3 | None |
| XLogP3-AA | 0.9 |
| 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+ | 0.9782 |
| Human Intestinal Absorption | HIA+ | 0.9836 |
| Caco-2 Permeability | Caco2+ | 0.5000 |
| P-glycoprotein Substrate | Substrate | 0.5000 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7250 |
| Non-inhibitor | 0.9584 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5350 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6086 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8586 |
| CYP450 2D6 Substrate | Non-substrate | 0.7542 |
| CYP450 3A4 Substrate | Non-substrate | 0.7619 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8607 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8425 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7928 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8481 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7832 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6006 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8923 |
| Non-inhibitor | 0.7109 | |
| AMES Toxicity | AMES toxic | 0.5310 |
| Carcinogens | Non-carcinogens | 0.9694 |
| Fish Toxicity | High FHMT | 0.6711 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9199 |
| Honey Bee Toxicity | Low HBT | 0.6874 |
| Biodegradation | Not ready biodegradable | 0.9861 |
| Acute Oral Toxicity | III | 0.5479 |
| Carcinogenicity (Three-class) | Non-required | 0.7857 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4995 | LogS |
| Caco-2 Permeability | 1.2893 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4199 | LD50, mol/kg |
| Fish Toxicity | 1.9691 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8610 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrazines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Pyrazine - 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 pyrazines. These are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. |
From ClassyFire