2-Propylphenol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Propylphenol |
| CAS number | 644-35-9 |
| COE number | 11908 |
| JECFA number | 695 |
| Flavouring type | substances |
| FL No. | 04.046 |
| 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 | 12570 |
| IUPAC Name | 2-propylphenol |
| InChI | InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3 |
| InChI Key | LCHYEKKJCUJAKN-UHFFFAOYSA-N |
| Canonical SMILES | CCCC1=CC=CC=C1O |
| Molecular Formula | C9H12O |
| Wikipedia | 2-propylphenol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.194 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 90.7 |
| 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 C A A A D A S A m A A y B o A A A g C A A i B C A A A C A A A g I A A I i A A G C I g I J i K C E R K A c A A k w B E I m A e A w K A O A A A A A A A I A A A A A A A A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 136.089 |
| Exact Mass | 136.089 |
| 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+ | 0.9434 |
| Human Intestinal Absorption | HIA+ | 0.9967 |
| Caco-2 Permeability | Caco2+ | 0.8603 |
| P-glycoprotein Substrate | Non-substrate | 0.6215 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9383 |
| Non-inhibitor | 0.9399 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8522 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8423 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7123 |
| CYP450 2D6 Substrate | Non-substrate | 0.7384 |
| CYP450 3A4 Substrate | Non-substrate | 0.6067 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8256 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5554 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8473 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5155 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8937 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5065 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7007 |
| Non-inhibitor | 0.8636 | |
| AMES Toxicity | Non AMES toxic | 0.8768 |
| Carcinogens | Non-carcinogens | 0.8260 |
| Fish Toxicity | High FHMT | 0.8661 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9857 |
| Honey Bee Toxicity | High HBT | 0.7318 |
| Biodegradation | Ready biodegradable | 0.6082 |
| Acute Oral Toxicity | III | 0.8099 |
| Carcinogenicity (Three-class) | Non-required | 0.5671 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5651 | LogS |
| Caco-2 Permeability | 1.8916 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4662 | LD50, mol/kg |
| Fish Toxicity | 0.8433 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8267 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylpropanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylpropane - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
From ClassyFire