Acetate
PubChem CID: 175
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| Compound Synonyms | acetate, Acetate Ion, Acetic acid, ion(1-), 71-50-1, Acetate ions, ethanoate, Acetate anion, Acetoxy ion, Acetate ion (1-), Azetat, Acetic acid anion, MeCO2 anion, UNII-569DQM74SC, 569DQM74SC, CH3-COO(-), DTXSID1037694, CHEBI:30089, Ethanoat, Shotgun, Acetate Standard: CH3CO2- @ 1000 microg/mL in H2O, monoacetate, CHEMBL1354, (C2 H3 O)2-, racemic acetate, acetyl hydroxide, Acetic cid glacial, ACETATE [VANDF], 63 - Acetate & Iodide, 100 - Acetate and Iodide, Acetate Standard: CH3CO2- @ 10000 microg/mL in H2O, DTXCID9017694, BDBM50159793, CMC_13391, STL282721, AKOS022101130, DB14511, Acetate - CH3CO2(-) @1000microg/mL, NS00114706, Q9154808 |
|---|---|
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 4.0 |
| Description | Acetate, also known as acetic acid or ethanoate, is a member of the class of compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Acetate is soluble (in water) and a weakly acidic compound (based on its pKa). Acetate can be found in a number of food items such as pitanga, soursop, green bean, and beech nut, which makes acetate a potential biomarker for the consumption of these food products. Acetate is a non-carcinogenic (not listed by IARC) potentially toxic compound. An acetate is a salt formed by the combination of acetic acid with an alkaline, earthy, or metallic base. "Acetate" also describes the conjugate base or ion (specifically, the negatively charged ion called an anion) typically found in aqueous solution and written with the chemical formula C2H3O2−. The neutral molecules formed by the combination of the acetate ion and a positive ion (called a cation) are also commonly called "acetates" (hence, acetate of lead, acetate of aluminum, etc.). The simplest of these is hydrogen acetate (called acetic acid) with corresponding salts, esters, and the polyatomic anion CH3CO2−, or CH3COO− . In cases of skin or eye exposure, the area should be flushed with water and burns covered with dry, sterile dressings after decontamination. If ingested, rinse mouth and administer 5 mL/kg up to 200 mL of water for dilution. Watch for signs of respiratory insufficiency and assist respiration if necessary (A569) (T3DB). |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 25.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C2H3O2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | QTBSBXVTEAMEQO-UHFFFAOYSA-M |
| Fcsp3 | 0.5 |
| Logs | -4.719 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.485 |
| Compound Name | Acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 59.0133 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 59.0133 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 59.04 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0061728 |
| Inchi | InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1 |
| Smiles | CC(=O)[O-] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Desmodium Gangeticum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients