Dimethyl dicarbonate
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Basic Info
| FADB-China ID | C0089 |
| Substance Name | Preservative |
| Substance Chinese Name | 防腐剂 |
| Molecular Name | Dimethyl dicarbonate |
| Molecular Chinese Name | 碳酸二甲酯 |
| 2D Structure | |
| CAS Number | 4525-33-1 |
| PubChem CID | 3086 |
| Formula | C4H6O5 |
| IUPAC Name | Methoxycarbonyl methyl carbonate |
| InChI Key | GZDFHIJNHHMENY-UHFFFAOYSA-N |
| InChI | InChI=1S/C4H6O5/c1-7-3(5)9-4(6)8-2/h1-2H3 |
| Canonical SMILES | COC(=O)OC(=O)OC |
| Isomeric SMILES | COC(=O)OC(=O)OC |
| CFM-ID 3.0 | URL Link |
| Related links | Transportation, Processing, Circulation |
| Addition Purposes | Antiseptic |
| Molecular Synonyms |
Dimethyl dicarbonate
4525-33-1
Velcorin
Dicarbonic acid, dimethyl ester
Methyl pyrocarbonate
Dimethyl oxydiformate
Dimethyldicarbonate
Formic acid, oxydi-, dimethyl ester
Dimethyl pyrocarbonate
Pyrocarbonic acid dimethyl ester
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.09 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Complexity | 104 |
| Monoisotopic Mass | 134.02152329 |
| Exact Mass | 134.02152329 |
| XLogP | 0.7 |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9736 |
| Human Intestinal Absorption | HIA+ | 0.9811 |
| Caco-2 Permeability | Caco2- | 0.5533 |
| P-glycoprotein Substrate | Non-substrate | 0.8113 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9198 |
| Non-inhibitor | 0.9304 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9466 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8060 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8694 |
| CYP450 2D6 Substrate | Non-substrate | 0.9083 |
| CYP450 3A4 Substrate | Non-substrate | 0.7265 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9138 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9474 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9539 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9214 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9576 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9464 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9609 |
| Non-inhibitor | 0.9891 | |
| AMES Toxicity | Non AMES toxic | 0.8476 |
| Carcinogens | Carcinogens | 0.5234 |
| Fish Toxicity | High FHMT | 0.8165 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7261 |
| Honey Bee Toxicity | High HBT | 0.8501 |
| Biodegradation | Ready biodegradable | 0.8562 |
| Acute Oral Toxicity | II | 0.7299 |
| Carcinogenicity (Three-class) | Non-required | 0.7368 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | 0.0510 | LogS |
| Caco-2 Permeability | 0.6648 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.6811 | LD50, mol/kg |
| Fish Toxicity | 1.1252 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8418 | 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) |