Acetic acid
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Basic Info
| FADB-China ID | C0055 |
| Substance Name | Preservative |
| Substance Chinese Name | 防腐剂 |
| Molecular Name | Acetic acid |
| Molecular Chinese Name | 醋酸 |
| 2D Structure | |
| CAS Number | 64-19-7 |
| PubChem CID | 176 |
| Formula | C2H4O2 |
| IUPAC Name | Acetic acid |
| InChI Key | QTBSBXVTEAMEQO-UHFFFAOYSA-N |
| InChI | InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) |
| Canonical SMILES | CC(=O)O |
| Isomeric SMILES | CC(=O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Transportation, Processing, Circulation |
| Addition Purposes | Antiseptic |
| Molecular Synonyms |
Acetic acid
Ethanoic acid
64-19-7
Ethylic acid
Acetic acid, glacial
Acetic acid glacial
Methanecarboxylic acid
Glacial acetic acid
Vinegar acid
Acetasol
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 60.05 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 31 |
| Monoisotopic Mass | 60.021129368 |
| Exact Mass | 60.021129368 |
| XLogP | -0.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 4 |
| 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 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9639 |
| Human Intestinal Absorption | HIA+ | 0.9841 |
| Caco-2 Permeability | Caco2+ | 0.5644 |
| P-glycoprotein Substrate | Non-substrate | 0.8563 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9888 |
| Non-inhibitor | 0.9904 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9472 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6703 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7598 |
| CYP450 2D6 Substrate | Non-substrate | 0.9517 |
| CYP450 3A4 Substrate | Non-substrate | 0.8093 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9406 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9695 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9729 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9907 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9827 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9930 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9770 |
| Non-inhibitor | 0.9876 | |
| AMES Toxicity | Non AMES toxic | 0.9815 |
| Carcinogens | Carcinogens | 0.6452 |
| Fish Toxicity | Low FHMT | 0.6462 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9428 |
| Honey Bee Toxicity | High HBT | 0.7866 |
| Biodegradation | Ready biodegradable | 0.9069 |
| Acute Oral Toxicity | III | 0.7890 |
| Carcinogenicity (Three-class) | Non-required | 0.7376 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | 0.5496 | LogS |
| Caco-2 Permeability | 1.2846 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.5735 | LD50, mol/kg |
| Fish Toxicity | 3.1825 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.3761 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0058 |
| Food Image |  |
| Food Name | Pickles |
| Food Chinese Name | 渍菜（泡菜等） |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0060 |
| Food Image |  |
| Food Name | Fruit jelly |
| Food Chinese Name | 水果冻 |
| Food Type | Non-processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0061 |
| Food Image |  |
| Food Name | Peptone |
| Food Chinese Name | 蛋白冻 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0062 |
| Food Image |  |
| Food Name | Pastry |
| Food Chinese Name | 面点 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0063 |
| Food Image |  |
| Food Name | Mooncake |
| Food Chinese Name | 月饼 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Ammonium acetate |
T3DB |
Link |
||
Barium acetate |
T3DB |
Link |
||
Basic lead acetate |
T3DB |
Link |
||
POTASSIUM ACETATE |
FRCD |
Link |
||
Calcium acetate |
FRCD |
Link |
||
Sodium acetate |
FRCD |
Link |
||
Sodium diacetate |
FRCD |
Link |
||
Palladium acetate |
FRCD |
Link |
||
Cobalt acetate tetrahydrate |
T3DB, OpenFoodTox, OECD HPV Chemicals |
Link |
||
Ammonium acetate |
FRCD |
Link |
||
Cupric acetate, monohydrate |
T3DB, OpenFoodTox |
Link |
||
Zinc acetate, dihydrate |
T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
Acetic acid |
DrugBank, National Health Commission of the People's Republic of China, T3DB |
Link |
||
Calcium Acetate |
FRCD |
Link |
||
Mangosteen |
T3DB |
Link |
||
Mercury(Ii) Acetate |
T3DB |
Link |
||
Cadmium Acetate |
T3DB, IARC Carcinogens Group 1 |
Link |
||
Beryllium Acetate |
FRCD, T3DB, IARC Carcinogens Group 1 |
Link |
||
Cobalt(Iii) Acetate |
IARC Carcinogens Group 2B, T3DB, FRCD |
Link |
||
Manganous Acetate |
HPV EPA Chemicals, FRCD, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Manganese Triacetate |
FRCD, T3DB |
Link |
||
Zinc Acetate |
HPV EPA Chemicals, FRCD, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Chromium(Ii) Acetate |
FRCD, T3DB |
Link |
||
Chromium(Iii) Acetate |
HPV EPA Chemicals, FRCD, T3DB, ToxCast & Tox21 Chemicals, IARC Carcinogens Group 3 |
Link |
||
Silver Acetate |
FRCD |
Link |
||
Antimony Acetate |
HPV EPA Chemicals, FRCD, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Ammonium Acetate |
FRCD |
Link |
||
Magnesium Acetate |
FRCD |
Link |
||
Potassium Acetate |
FRCD |
Link |
||
Sodium Acetate |
FRCD |
Link |
||
Sodium Diacetate |
FRCD |
Link |
||
Barium Acetate |
FRCD |
Link |
||
Copper(Ii) Acetate |
FRCD |
Link |
||
Acetate |
DrugBank, National Health Commission of the People's Republic of China, T3DB |
Link |
||
Palladium(Ii) Acetate |
FRCD |
Link |
||
Lead Acetate |
HPV EPA Chemicals, T3DB |
Link |
||
Basic Beryllium Acetate |
FRCD, T3DB |
Link |
||
Cadmium acetate |
T3DB, IARC Carcinogens Group 1 |
Link |
||
Basic beryllium acetate |
FRCD, T3DB |
Link |
||
Cobalt(II) acetate |
OpenFoodTox, ToxCast & Tox21 Chemicals, IARC Carcinogens Group 2B, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Cobalt(III) acetate |
IARC Carcinogens Group 2B, T3DB, FRCD |
Link |
||
Nickel acetate |
T3DB |
Link |
||
Zinc acetate |
HPV EPA Chemicals, FRCD, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Manganese triacetate |
T3DB |
Link |
||
Lead tetraacetate |
T3DB |
Link |
||
Thallium(I) acetate |
HPV EPA Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
CALCIUM ACETATE |
FRCD |
Link |
||
Magnesium acetate |
FRCD |
Link |
||
Lithium acetate |
HPV EPA Chemicals |
Link |
||
Ruthenium(1+), hexakis[.mu.-(acetato-.kappa.O:.kappa.O')]-.mu.3-oxotri-, acetate |
HPV EPA Chemicals |
Link |
||
Hydrazine, monoacetate |
HPV EPA Chemicals |
Link |
||
Acetic acid, yttrium(3+) salt (3:1) |
HPV EPA Chemicals |
Link |
||
Zinc(II) acetate dihydrate |
T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
Iridium(1+), hexakis[?-(acetato-?O:?O')]triaqua-?3-oxotri-, acetate (1:1) |
HPV EPA Chemicals |
Link |
||
Calcium magnesium acetate |
HPV EPA Chemicals |
Link |
||
Acetic acid, cesium salt (1:1) |
HPV EPA Chemicals |
Link |
||
Cerium(III) acetate |
HPV EPA Chemicals |
Link |
||
Acetic acid, lanthanum(3+) salt |
HPV EPA Chemicals |
Link |
||
Cobalt diacetate (tetrahydrate) |
T3DB, OpenFoodTox, OECD HPV Chemicals |
Link |
||
Lead(II) acetate trihydrate |
ToxCast & Tox21 Chemicals |
Link |
||
Lead acetate |
HPV EPA Chemicals, T3DB |
Link |
||
Beryllium acetate |
FRCD, T3DB, IARC Carcinogens Group 1 |
Link |
||
Nickel acetate |
HPV EPA Chemicals, FRCD, T3DB, IARC Carcinogens Group 1 |
Link |
||
Manganous acetate |
HPV EPA Chemicals, FRCD, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Copper(II) acetate |
FRCD |
Link |
||
Chromium(III) acetate |
HPV EPA Chemicals, FRCD, T3DB, ToxCast & Tox21 Chemicals, IARC Carcinogens Group 3 |
Link |
||
Silver acetate |
FRCD |
Link |
||
Mercury(I) Acetate |
National Health Commission of the People's Republic of China, T3DB |
Link |
||
Cobalt acetate |
OpenFoodTox, ToxCast & Tox21 Chemicals, IARC Carcinogens Group 2B, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Nickel Acetate |
HPV EPA Chemicals, FRCD, T3DB, IARC Carcinogens Group 1 |
Link |
||
Cobalt(Ii) Acetate |
OpenFoodTox, ToxCast & Tox21 Chemicals, IARC Carcinogens Group 2B, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Antimony acetate |
HPV EPA Chemicals, FRCD, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Acetic acid, antimony(3+) salt (3:1) |
HPV EPA Chemicals, FRCD, T3DB, ToxCast & Tox21 Chemicals |
Link |
References
| Title | DOI/PubMed/ISSN |
|---|---|
| Simultaneous determination of heat stable peptides for eight animal and plant species in meat products using UPLC-MS/MS method. | 29287350 |
| List of food additives that may be easily abused in food (first batch) |