Benzyl alcohol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Benzyl alcohol |
| CAS number | 100-51-6 |
| COE number | 58 |
| JECFA number | 25 |
| Flavouring type | substances |
| FL No. | 02.010 |
| 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 | 244 |
| IUPAC Name | phenylmethanol |
| InChI | InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 |
| InChI Key | WVDDGKGOMKODPV-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)CO |
| Molecular Formula | C7H8O |
| Wikipedia | benzyl alcohol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 108.14 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 55.4 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 C g m A I w 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 N i K A E R C A c A A k w A E I m A e A w C A 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 | 20.2 |
| Monoisotopic Mass | 108.058 |
| Exact Mass | 108.058 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9698 |
| Human Intestinal Absorption | HIA+ | 0.9906 |
| Caco-2 Permeability | Caco2+ | 0.8859 |
| P-glycoprotein Substrate | Non-substrate | 0.8373 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9803 |
| Non-inhibitor | 0.9629 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8259 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4584 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7995 |
| CYP450 2D6 Substrate | Non-substrate | 0.9234 |
| CYP450 3A4 Substrate | Non-substrate | 0.8408 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5434 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9285 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9623 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7859 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9558 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8458 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8998 |
| Non-inhibitor | 0.9625 | |
| AMES Toxicity | Non AMES toxic | 0.9645 |
| Carcinogens | Non-carcinogens | 0.5381 |
| Fish Toxicity | Low FHMT | 0.5083 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8899 |
| Honey Bee Toxicity | High HBT | 0.7286 |
| Biodegradation | Ready biodegradable | 0.8774 |
| Acute Oral Toxicity | III | 0.8069 |
| Carcinogenicity (Three-class) | Non-required | 0.7056 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4622 | LogS |
| Caco-2 Permeability | 1.8590 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9753 | LD50, mol/kg |
| Fish Toxicity | 1.6025 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7048 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzyl alcohols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzyl alcohols |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzyl alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. |
From ClassyFire