2-PHENYL-2-BUTENAL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-PHENYL-2-BUTENAL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 4411-89-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 20446 |
| IUPAC Name | 2-phenylbut-2-enal |
| InChI | InChI=1S/C10H10O/c1-2-9(8-11)10-6-4-3-5-7-10/h2-8H,1H3 |
| InChI Key | DYAOGZLLMZQVHY-UHFFFAOYSA-N |
| Canonical SMILES | CC=C(C=O)C1=CC=CC=C1 |
| Molecular Formula | C10H10O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 146.189 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 152.0 |
| 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 w A A A A A A A A A A A B A A A A G g A A A A A A D A C g m A I y A I A A A A C I A i h S g A A C A A A g A A A I i A E A A M g I I D K A F R C A I A A g g A A I i Y c I i I C O 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 | 146.073 |
| Exact Mass | 146.073 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| 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 | 1 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9180 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8851 |
| P-glycoprotein Substrate | Non-substrate | 0.6708 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9002 |
| Non-inhibitor | 0.9815 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8551 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4776 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7970 |
| CYP450 2D6 Substrate | Non-substrate | 0.9493 |
| CYP450 3A4 Substrate | Non-substrate | 0.7319 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6314 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9107 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9202 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8484 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9317 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5386 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8681 |
| Non-inhibitor | 0.9731 | |
| AMES Toxicity | Non AMES toxic | 0.8683 |
| Carcinogens | Non-carcinogens | 0.5587 |
| Fish Toxicity | High FHMT | 0.8424 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9988 |
| Honey Bee Toxicity | High HBT | 0.8027 |
| Biodegradation | Ready biodegradable | 0.6989 |
| Acute Oral Toxicity | III | 0.9253 |
| Carcinogenicity (Three-class) | Non-required | 0.6521 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8447 | LogS |
| Caco-2 Permeability | 2.0761 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8222 | LD50, mol/kg |
| Fish Toxicity | 0.2339 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6114 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylacetaldehydes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylacetaldehydes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylacetaldehyde - Styrene - Enal - Alpha,beta-unsaturated aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylacetaldehydes. These are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde. |
From ClassyFire