Azodicarbonamide
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Basic Info
| FADB-China ID | C0164 |
| Substance Name | Flour treatment agents |
| Substance Chinese Name | 面粉处理剂 |
| Molecular Name | Azodicarbonamide |
| Molecular Chinese Name | 偶氮甲酰胺 |
| 2D Structure | |
| CAS Number | 123-77-3 |
| PubChem CID | 5462814 |
| Formula | C2H4N4O2 |
| IUPAC Name | (E)-carbamoyliminourea |
| InChI Key | XOZUGNYVDXMRKW-AATRIKPKSA-N |
| InChI | InChI=1S/C2H4N4O2/c3-1(7)5-6-2(4)8/h(H2,3,7)(H2,4,8)/b6-5+ |
| Canonical SMILES | C(=O)(N)N=NC(=O)N |
| Isomeric SMILES | C(=O)(N)/N=N/C(=O)N |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Improve color, Improve taste |
| Molecular Synonyms |
Azodicarbonamide
Diazenedicarboxamide
Azodicarboxamide
Azobisformamide
Azodiformamide
123-77-3
Azodicarbamide
Azodicarboamide
Azobiscarboxamide
Azobiscarbonamide
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 116.08 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 123 |
| Monoisotopic Mass | 116.033425386 |
| Exact Mass | 116.033425386 |
| XLogP | -1 |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9731 |
| Human Intestinal Absorption | HIA+ | 0.9941 |
| Caco-2 Permeability | Caco2- | 0.7099 |
| P-glycoprotein Substrate | Non-substrate | 0.8227 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9461 |
| Non-inhibitor | 0.9813 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9424 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7678 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8832 |
| CYP450 2D6 Substrate | Non-substrate | 0.8463 |
| CYP450 3A4 Substrate | Non-substrate | 0.8178 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9063 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8989 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9680 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9469 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9825 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9911 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9308 |
| Non-inhibitor | 0.9867 | |
| AMES Toxicity | AMES toxic | 0.8446 |
| Carcinogens | Carcinogens | 0.5861 |
| Fish Toxicity | Low FHMT | 0.9082 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6534 |
| Honey Bee Toxicity | Low HBT | 0.7056 |
| Biodegradation | Not ready biodegradable | 0.7807 |
| Acute Oral Toxicity | IV | 0.6138 |
| Carcinogenicity (Three-class) | Non-required | 0.5915 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -0.3413 | LogS |
| Caco-2 Permeability | 0.9830 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.2897 | LD50, mol/kg |
| Fish Toxicity | 2.0033 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4435 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0009 |
| Food Image |  |
| Food Name | Noodle |
| Food Chinese Name | 面条 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0010 |
| Food Image |  |
| Food Name | Dumpling wrapper |
| Food Chinese Name | 饺子皮 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |