2-Phenylpropan-2-ol
General Information
| Chemical name | 2-Phenylpropan-2-ol |
| CAS number | 617-94-7 |
| COE number | 11704 |
| Flavouring type | substances |
| FL No. | 02.203 |
| 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 | 12053 |
| IUPAC Name | 2-phenylpropan-2-ol |
| InChI | InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3 |
| InChI Key | BDCFWIDZNLCTMF-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)(C1=CC=CC=C1)O |
| Molecular Formula | C9H12O |
| Wikipedia | α,α-dimethylbenzyl alcohol |
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 | 1 |
| Complexity | 101.0 |
| 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 C A A A D E S A m A A y A I A A A g C A A i B C A A A C A A A g A A A I i A A A C I g I J i K A E R C A c A A k w A E I m A e A w O A O 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 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9753 |
| Human Intestinal Absorption | HIA+ | 0.9948 |
| Caco-2 Permeability | Caco2+ | 0.8813 |
| P-glycoprotein Substrate | Non-substrate | 0.6891 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9516 |
| Non-inhibitor | 0.9771 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8953 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6446 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7916 |
| CYP450 2D6 Substrate | Non-substrate | 0.9010 |
| CYP450 3A4 Substrate | Non-substrate | 0.6166 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7022 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7723 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9327 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8663 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8857 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8812 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9715 |
| Non-inhibitor | 0.9252 | |
| AMES Toxicity | Non AMES toxic | 0.9709 |
| Carcinogens | Carcinogens | 0.5127 |
| Fish Toxicity | High FHMT | 0.5101 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5166 |
| Honey Bee Toxicity | High HBT | 0.7657 |
| Biodegradation | Not ready biodegradable | 0.7768 |
| Acute Oral Toxicity | III | 0.7970 |
| Carcinogenicity (Three-class) | Non-required | 0.6719 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7283 | LogS |
| Caco-2 Permeability | 1.7341 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9890 | LD50, mol/kg |
| Fish Toxicity | 2.4692 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5899 | 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 - Tertiary alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Alcohol - 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