ACETIC ANHYDRIDE
General Information
| Mainterm | ACETIC ANHYDRIDE |
| Doc Type | NUL |
| CAS Reg.No.(or other ID) | 108-24-7 |
| Regnum |
172.892 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7918 |
| IUPAC Name | acetyl acetate |
| InChI | InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3 |
| InChI Key | WFDIJRYMOXRFFG-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)OC(=O)C |
| Molecular Formula | C4H6O3 |
| Wikipedia | acetic anhydride |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 102.089 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 83.1 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g 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 A A A A A A C A g A A C C A A A B A A I A A C Q C 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 C 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 A = = |
| Topological Polar Surface Area | 43.4 |
| Monoisotopic Mass | 102.032 |
| Exact Mass | 102.032 |
| XLogP3 | None |
| XLogP3-AA | -0.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9838 |
| Human Intestinal Absorption | HIA+ | 0.9874 |
| Caco-2 Permeability | Caco2- | 0.5144 |
| P-glycoprotein Substrate | Non-substrate | 0.8224 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9359 |
| Non-inhibitor | 0.9548 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9483 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8148 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8496 |
| CYP450 2D6 Substrate | Non-substrate | 0.9413 |
| CYP450 3A4 Substrate | Non-substrate | 0.7741 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9291 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9543 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9631 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9651 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9715 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9617 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9837 |
| Non-inhibitor | 0.9875 | |
| AMES Toxicity | Non AMES toxic | 0.9197 |
| Carcinogens | Carcinogens | 0.6846 |
| Fish Toxicity | High FHMT | 0.7350 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8780 |
| Honey Bee Toxicity | High HBT | 0.8192 |
| Biodegradation | Ready biodegradable | 0.8323 |
| Acute Oral Toxicity | III | 0.8336 |
| Carcinogenicity (Three-class) | Non-required | 0.6903 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.1417 | LogS |
| Caco-2 Permeability | 0.7816 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7277 | LD50, mol/kg |
| Fish Toxicity | 1.2257 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.1525 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Dicarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dicarboxylic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dicarboxylic acid or derivatives - Carboxylic acid anhydride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
From ClassyFire