AZODICARBONAMIDE
Relevant Data
Food Additives Approved in the United States
General Information
| Synonyms: | AZOBISFORMAMIDE |
| Chemical Names: | AZODICARBONAMIDE; AZODICARBOXILIC ACID DIAMIDE |
| CAS number: | 123-77-3 |
| INS: | 927a |
| Functional Class: |
Food Additives FLOUR_TREATMENT_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1965 |
| Meeting: | 09 |
| Specs Code: | R (1975) |
| Report: | NMRS 40/TRS 339-JECFA 9/14 |
| Tox Monograph: | FAS 67.29/NMRS 40A,B,C-JECFA 9/104 |
| Specification: | COMPENDIUM ADDENDUM 12/FNP 52 Add. 12/67 (METALS LIMITS) (2004); FAO JECFA Monographs 1 vol.1/133 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5462814 |
| IUPAC Name | (E)-carbamoyliminourea |
| InChI | InChI=1S/C2H4N4O2/c3-1(7)5-6-2(4)8/h(H2,3,7)(H2,4,8)/b6-5+ |
| InChI Key | XOZUGNYVDXMRKW-AATRIKPKSA-N |
| Canonical SMILES | C(=O)(N)N=NC(=O)N |
| Molecular Formula | C2H4N4O2 |
| Wikipedia | Azodicarbonamide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 116.08 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 123.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B D s A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A B g A Y A A A A A A A A A A A B A A B A A A A K A A A A E A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 111.0 |
| Monoisotopic Mass | 116.033 |
| Exact Mass | 116.033 |
| XLogP3 | None |
| XLogP3-AA | -1.0 |
| Compound Is Canonicalized | True |
| 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 |
From Pubchem
ADMET Predicted Profile --- Classification
| 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 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3413 | LogS |
| Caco-2 Permeability | 0.9830 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2897 | LD50, mol/kg |
| Fish Toxicity | 2.0033 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4435 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
| Route of Exposure | Dermal ; eye contact ; inhalation ; oral |
|---|---|
| Mechanism of Toxicity | Azodicarbonamide prevents the progression of human CD4+ T lymphocytes into the G1 phase of the cell cycle, inhibits their blastogenesis, down-regulates their membrane expression of CD25 and CD69, and decreases their transcription of cytokine genes . |
| Metabolism | Azodicarbonamide is readily converted to biurea, the only breakdown product identified, and it is likely that systemic exposure is principally to this derivative rather than to the parent compound. Biurea is then eliminated rapidly from all tissues with the majority of the elimination via the urine . |
| Toxicity Values | LD50: >2,000 mg/kg (Dermal, Rabbit) |
| Lethal Dose | |
| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
| Minimum Risk Level | |
| Health Effects | Poisoning can cause pulmonary sensitization and dermatitis in people (L1214). |
| Treatment | After inhalation exposure, first aid treatment includes fresh air and rest. After skin exposure, remove contaminated clothes, then rinse and wash skin with water and soap. After eye exposure, rinse with plenty of water for several minutes (remove contact lenses if easily possible). After ingestion, rinse mouth, give plenty of water to drink, and rest. In all causes medical attention should be sought. |
| Reference |
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From T3DB
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Azo compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Azo compounds |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Azo compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidic acid derivative - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Imine - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as azo compounds. These are derivatives of diazene(diimide), HN=NH, wherein both hydrogens are substituted by hydrocarbyl groups, e.g. PhN=NPh azobenzene or diphenyldiazene. |
From ClassyFire