1-Methyl-1,3-cyclohexadiene
Relevant Data
Food Additives Approved by WHO:
General Information
| Chemical name | 1-Methyl-1,3-cyclohexadiene |
| CAS number | 1489-56-1 |
| JECFA number | 1344 |
| Flavouring type | substances |
| FL No. | 01.077 |
| 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 | 121731 |
| IUPAC Name | 1-methylcyclohexa-1,3-diene |
| InChI | InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-3,5H,4,6H2,1H3 |
| InChI Key | QMFJIJFIHIDENY-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=CCC1 |
| Molecular Formula | C7H10 |
| Wikipedia | 1-methylcyclohexa-1,3-diene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 94.157 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Complexity | 107.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 g A A A A A A A A A A A A A A A A G A A A A A A A D A C A A A A C A A A A A A C A A i B C A A A A A A A g A A A I C A A A A A g I A A I A A Q A A A A A A g A A I g A 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 A A A A A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 94.078 |
| Exact Mass | 94.078 |
| XLogP3 | None |
| XLogP3-AA | 2.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9341 |
| Human Intestinal Absorption | HIA+ | 0.9968 |
| Caco-2 Permeability | Caco2+ | 0.8141 |
| P-glycoprotein Substrate | Non-substrate | 0.6515 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8818 |
| Non-inhibitor | 0.9538 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7792 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5763 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8047 |
| CYP450 2D6 Substrate | Non-substrate | 0.8227 |
| CYP450 3A4 Substrate | Non-substrate | 0.6722 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7267 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9560 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9214 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9173 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9514 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6644 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8302 |
| Non-inhibitor | 0.9530 | |
| AMES Toxicity | Non AMES toxic | 0.8027 |
| Carcinogens | Non-carcinogens | 0.6807 |
| Fish Toxicity | High FHMT | 0.8184 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7337 |
| Honey Bee Toxicity | High HBT | 0.8180 |
| Biodegradation | Ready biodegradable | 0.8482 |
| Acute Oral Toxicity | III | 0.8564 |
| Carcinogenicity (Three-class) | Warning | 0.5073 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5199 | LogS |
| Caco-2 Permeability | 2.0301 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5699 | LD50, mol/kg |
| Fish Toxicity | 0.5601 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1989 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Hydrocarbons |
| Class | Unsaturated hydrocarbons |
| Subclass | Branched unsaturated hydrocarbons |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Branched unsaturated hydrocarbons |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Branched unsaturated hydrocarbon - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Olefin - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. |
From ClassyFire