Formic acid
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Basic Info
| FADB-China ID | C0093 |
| Substance Name | Preservative |
| Substance Chinese Name | 防腐剂 |
| Molecular Name | Formic acid |
| Molecular Chinese Name | 甲酸 |
| 2D Structure | |
| CAS Number | 64-18-6 |
| PubChem CID | 284 |
| Formula | CH2O2 |
| IUPAC Name | Formic acid |
| InChI Key | BDAGIHXWWSANSR-UHFFFAOYSA-N |
| InChI | InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3) |
| Canonical SMILES | C(=O)O |
| Isomeric SMILES | C(=O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Transportation, Processing, Circulation |
| Addition Purposes | Antiseptic |
| Molecular Synonyms |
Hydrogen carboxylic acid
Formic acid
Methanoic acid
64-18-6
Aminic acid
Bilorin
Formira
Formylic acid
Formisoton
Myrmicyl
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 46.025 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 10.3 |
| Monoisotopic Mass | 46.005479304 |
| Exact Mass | 46.005479304 |
| XLogP | -0.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 3 |
| 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+ | 0.9652 |
| Human Intestinal Absorption | HIA+ | 0.9726 |
| Caco-2 Permeability | Caco2+ | 0.6096 |
| P-glycoprotein Substrate | Non-substrate | 0.8931 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9906 |
| Non-inhibitor | 0.9913 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9444 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6558 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8181 |
| CYP450 2D6 Substrate | Non-substrate | 0.9527 |
| CYP450 3A4 Substrate | Non-substrate | 0.8338 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9272 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9723 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9675 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9877 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9843 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9922 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9799 |
| Non-inhibitor | 0.9886 | |
| AMES Toxicity | Non AMES toxic | 0.9551 |
| Carcinogens | Carcinogens | 0.6199 |
| Fish Toxicity | Low FHMT | 0.6509 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9294 |
| Honey Bee Toxicity | High HBT | 0.8018 |
| Biodegradation | Ready biodegradable | 0.9383 |
| Acute Oral Toxicity | III | 0.7629 |
| Carcinogenicity (Three-class) | Non-required | 0.7164 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | 0.8462 | LogS |
| Caco-2 Permeability | 1.3902 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.6531 | LD50, mol/kg |
| Fish Toxicity | 2.5869 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.1594 | 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 formate |
T3DB |
Link |
||
Potassium diformate |
T3DB, OpenFoodTox |
Link |
||
Calcium formate |
FRCD |
Link |
||
Ammonium formate |
HPV EPA Chemicals, DEA Chemicals, T3DB, OpenFoodTox, OECD HPV Chemicals |
Link |
||
Sodium formate |
FRCD |
Link |
||
Formate |
T3DB |
Link |
||
AMMONIUM FORMATE |
HPV EPA Chemicals, DEA Chemicals, T3DB, OpenFoodTox, OECD HPV Chemicals |
Link |
||
Cobalt(Ii) Formate |
IARC Carcinogens Group 2B, T3DB, FRCD |
Link |
||
Nickel Formate |
FRCD, T3DB, IARC Carcinogens Group 1 |
Link |
||
Sodium Formate |
FRCD |
Link |
||
SODIUM FORMATE |
FRCD |
Link |
||
Aluminum triformate |
ToxCast & Tox21 Chemicals |
Link |
||
Formic acid, potassium salt |
ToxCast & Tox21 Chemicals |
Link |
||
Ammonium Formate |
HPV EPA Chemicals, DEA Chemicals, T3DB, OpenFoodTox, OECD HPV Chemicals |
Link |
||
Formic acid, cesium salt |
HPV EPA Chemicals |
Link |
||
Nickel formate |
FRCD, T3DB, IARC Carcinogens Group 1 |
Link |
||
Cobalt(II) formate |
IARC Carcinogens Group 2B, T3DB, FRCD |
Link |
References
| Title | DOI/PubMed/ISSN |
|---|---|
| [Qualitative analysis of illegally adulterated sildenafil and related compounds in dietary supplements by ultra-high performance liquid chromatography-quadrupole-time-of-flight mass spectrometry]. | 30378360 |
| Simultaneous determination of heat stable peptides for eight animal and plant species in meat products using UPLC-MS/MS method. | 29287350 |
| [Determination of 34 illegally adulterated weight loss compounds in foods by ultra high performance liquid chromatography- triple quadrupole mass spectrometry]. | 29048785 |
| Application of ultra-high-performance liquid chromatography coupled with LTQ-Orbitrap mass spectrometry for identification, confirmation and quantitation of illegal adulterated weight-loss drugs in plant dietary supplements. | 28917128 |
| Simultaneous determination of eight illegal dyes in chili products by liquid chromatography-tandem mass spectrometry. | 24212142 |
| List of food additives that may be easily abused in food (first batch) |