2,6,6-TRIMETHYLCYCLOHEXA-1,3-DIENYL METHANAL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2,6,6-TRIMETHYLCYCLOHEXA-1,3-DIENYL METHANAL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 116-26-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61041 |
| IUPAC Name | 2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde |
| InChI | InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3 |
| InChI Key | SGAWOGXMMPSZPB-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(C(CC=C1)(C)C)C=O |
| Molecular Formula | C10H14O |
| Wikipedia | safranal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 150.221 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 231.0 |
| 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 g A A A A A A A A A A A A A A A A G g A A A A A A D g C g g A I C A A A A A A C I A i h S g A A A A A A g A A A I C A E A A E g I A B I A A Q A A A A A A g A A I g Q I I A A A L 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 | 17.1 |
| Monoisotopic Mass | 150.104 |
| Exact Mass | 150.104 |
| XLogP3 | None |
| XLogP3-AA | 2.1 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9704 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7778 |
| P-glycoprotein Substrate | Non-substrate | 0.6344 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6617 |
| Non-inhibitor | 0.8795 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8892 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4732 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8477 |
| CYP450 2D6 Substrate | Non-substrate | 0.8866 |
| CYP450 3A4 Substrate | Substrate | 0.5348 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8274 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8242 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9377 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8160 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8555 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5930 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9628 |
| Non-inhibitor | 0.9284 | |
| AMES Toxicity | Non AMES toxic | 0.9520 |
| Carcinogens | Non-carcinogens | 0.5311 |
| Fish Toxicity | High FHMT | 0.8167 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9540 |
| Honey Bee Toxicity | High HBT | 0.8429 |
| Biodegradation | Not ready biodegradable | 0.7995 |
| Acute Oral Toxicity | III | 0.8872 |
| Carcinogenicity (Three-class) | Non-required | 0.4884 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1875 | LogS |
| Caco-2 Permeability | 2.1032 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8047 | LD50, mol/kg |
| Fish Toxicity | 0.2143 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1651 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organic oxides |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organic oxides |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. |
From ClassyFire