HYDROXYACETONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 116-09-6 |
| JECFA number: | 1945 |
| FEMA number: | 4462 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/71 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8299 |
| IUPAC Name | 1-hydroxypropan-2-one |
| InChI | InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3 |
| InChI Key | XLSMFKSTNGKWQX-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)CO |
| Molecular Formula | C3H6O2 |
| Wikipedia | acetol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 74.079 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 40.2 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A 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 A A A A A A A A A A A A A A A A A G g A A C A A A C A S g g A I C A A A A A g A I A I A Q A A I A A A A A A A A A A A B A A A A A E A A A A A A A Q 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 A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 37.3 |
| Monoisotopic Mass | 74.037 |
| Exact Mass | 74.037 |
| XLogP3 | None |
| XLogP3-AA | -0.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9583 |
| Human Intestinal Absorption | HIA+ | 0.9967 |
| Caco-2 Permeability | Caco2+ | 0.5967 |
| P-glycoprotein Substrate | Non-substrate | 0.8231 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8917 |
| Non-inhibitor | 0.8492 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9043 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7218 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7978 |
| CYP450 2D6 Substrate | Non-substrate | 0.9039 |
| CYP450 3A4 Substrate | Non-substrate | 0.7298 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7420 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9503 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9635 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9136 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9739 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9598 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9674 |
| Non-inhibitor | 0.9441 | |
| AMES Toxicity | Non AMES toxic | 0.8885 |
| Carcinogens | Carcinogens | 0.6142 |
| Fish Toxicity | Low FHMT | 0.9260 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9824 |
| Honey Bee Toxicity | High HBT | 0.6929 |
| Biodegradation | Ready biodegradable | 0.9804 |
| Acute Oral Toxicity | III | 0.7843 |
| Carcinogenicity (Three-class) | Non-required | 0.7291 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 1.2193 | LogS |
| Caco-2 Permeability | 1.2920 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4955 | LD50, mol/kg |
| Fish Toxicity | 3.0993 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.5364 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones |
| Direct Parent | Alpha-hydroxy ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-hydroxy ketone - Organic oxide - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha-hydroxy ketones. These are organic compounds containing a carboxylic acid, and an amine group attached to the alpha carbon atom, relative to the C=O group. |
From ClassyFire