BENZOIN, RESIN (STYRAX SPP.)
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | BENZOIN, RESIN (STYRAX SPP.) |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 9000-05-9 |
| Regnum |
172.510 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8400 |
| IUPAC Name | 2-hydroxy-1,2-diphenylethanone |
| InChI | InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H |
| InChI Key | ISAOCJYIOMOJEB-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O |
| Molecular Formula | C14H12O2 |
| Wikipedia | (+/-)-benzoin |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 212.248 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 225.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M 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 Y A A A A A A A A A A B Q A A A G g A A C A A A D B S g m A I w A I A A A g C I A q B S A A I C A A A k A A A I i A F A C M g I N j K A F R C A c Q A k w A E I m Y e I y O 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 | 37.3 |
| Monoisotopic Mass | 212.084 |
| Exact Mass | 212.084 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9548 |
| Human Intestinal Absorption | HIA+ | 0.9974 |
| Caco-2 Permeability | Caco2+ | 0.9062 |
| P-glycoprotein Substrate | Non-substrate | 0.7764 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8756 |
| Non-inhibitor | 0.8830 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8459 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7218 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7870 |
| CYP450 2D6 Substrate | Non-substrate | 0.9528 |
| CYP450 3A4 Substrate | Non-substrate | 0.7652 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6827 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8224 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9445 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6648 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9508 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7295 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9748 |
| Non-inhibitor | 0.9275 | |
| AMES Toxicity | Non AMES toxic | 0.9577 |
| Carcinogens | Non-carcinogens | 0.6308 |
| Fish Toxicity | High FHMT | 0.7249 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9935 |
| Honey Bee Toxicity | High HBT | 0.6666 |
| Biodegradation | Ready biodegradable | 0.6963 |
| Acute Oral Toxicity | IV | 0.6406 |
| Carcinogenicity (Three-class) | Non-required | 0.7080 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7873 | LogS |
| Caco-2 Permeability | 1.8786 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3583 | LD50, mol/kg |
| Fish Toxicity | 1.8165 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8143 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Stilbenes |
| Subclass | Benzoins |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoins |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoin - Alkyl-phenylketone - Phenylketone - Benzoyl - Aryl ketone - Aryl alkyl ketone - Acyloin - Monocyclic benzene moiety - Benzenoid - Alpha-hydroxy ketone - Secondary alcohol - Ketone - Organooxygen compound - Organic oxide - Organic oxygen compound - Alcohol - Aromatic alcohol - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoins. These are organic compounds containing a 1,2-hydroxy ketone attached to two phenyl groups. |
From ClassyFire