3-PHENYLPROPIONALDEHYDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3-PHENYLPROPIONALDEHYDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 104-53-0 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7707 |
| IUPAC Name | 3-phenylpropanal |
| InChI | InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2 |
| InChI Key | YGCZTXZTJXYWCO-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)CCC=O |
| Molecular Formula | C9H10O |
| Wikipedia | 3-phenylpropionaldehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.178 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 92.9 |
| 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 w 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 I g I I D K A E R C A I A A g g A A I i A 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 | 134.073 |
| Exact Mass | 134.073 |
| 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+ | 0.9810 |
| Human Intestinal Absorption | HIA+ | 0.9857 |
| Caco-2 Permeability | Caco2+ | 0.9104 |
| P-glycoprotein Substrate | Non-substrate | 0.8006 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9486 |
| Non-inhibitor | 0.9751 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8129 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5181 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8165 |
| CYP450 2D6 Substrate | Non-substrate | 0.9101 |
| CYP450 3A4 Substrate | Non-substrate | 0.7863 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5564 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9363 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9589 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8645 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9607 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7537 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7872 |
| Non-inhibitor | 0.9621 | |
| AMES Toxicity | Non AMES toxic | 0.8166 |
| Carcinogens | Non-carcinogens | 0.6928 |
| Fish Toxicity | High FHMT | 0.5863 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9950 |
| Honey Bee Toxicity | High HBT | 0.6736 |
| Biodegradation | Ready biodegradable | 0.6535 |
| Acute Oral Toxicity | III | 0.9032 |
| Carcinogenicity (Three-class) | Non-required | 0.6858 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4659 | LogS |
| Caco-2 Permeability | 2.0728 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4853 | LD50, mol/kg |
| Fish Toxicity | 0.7284 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0608 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Alpha-hydrogen 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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
From ClassyFire