ZINC DIETHYLDITHIOCARBAMATE
General Information
| Mainterm | ZINC DIETHYLDITHIOCARBAMATE |
| CAS Reg.No.(or other ID) | 14324-55-1 |
| Regnum |
175.105 177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 26633 |
| IUPAC Name | zinc;N,N-diethylcarbamodithioate |
| InChI | InChI=1S/2C5H11NS2.Zn/c2*1-3-6(4-2)5(7)8;/h2*3-4H2,1-2H3,(H,7,8);/q;;+2/p-2 |
| InChI Key | RKQOSDAEEGPRER-UHFFFAOYSA-L |
| Canonical SMILES | CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Zn+2] |
| Molecular Formula | C10H20N2S4Zn |
| Wikipedia | ditiocarb zinc |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 361.904 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 73.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B z A A B w A A A C 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 H A Q A A A A A A A D B A A Q C A A M A A A A E A A A A A A A A A A A A A A g A A A A I A A A A A A A A A A A A A A A A A A C 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 | 72.7 |
| Monoisotopic Mass | 359.98 |
| Exact Mass | 359.98 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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 | 3 |
From Pubchem
Toxicity Profile
| Route of Exposure | Oral ; inhalation ; dermal |
|---|---|
| Mechanism of Toxicity | Anaemia results from the excessive absorption of zinc suppressing copper and iron absorption, most likely through competitive binding of intestinal mucosal cells. Unbalanced levels of copper and zinc binding to Cu,Zn-superoxide dismutase has been linked to amyotrophic lateral sclerosis (ALS). Stomach acid dissolves metallic zinc to give corrosive zinc chloride, which can cause damage to the stomach lining. Metal fume fever is thought to be an immune response to inhaled zinc. |
| Metabolism | Zinc can enter the body through the lungs, skin, and gastrointestinal tract. Intestinal absorption of zinc is controlled by zinc carrier protein CRIP. Zinc also binds to metallothioneins, which help prevent absorption of excess zinc. Zinc is widely distributed and found in all tissues and tissues fluids, concentrating in the liver, gastrointestinal tract, kidney, skin, lung, brain, heart, and pancreas. In the bloodstream zinc is found bound to carbonic anhydrase in erythrocytes, as well as bound to albumin, _2-macroglobulin, and amino acids in the the plasma. Albumin and amino acid bound zinc can diffuse across tissue membranes. Zinc is excreted in the urine and faeces. |
| Toxicity Values | LD50: 142 mg/kg (Oral, Mouse) |
| Lethal Dose | None |
| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
| Minimum Risk Level | Intermediate Oral: 0.3 mg/kg/day Chronic Oral: 0.3 mg/kg/day |
| Health Effects | Chronic exposure to zinc causes anemia, atazia, lethargy, and decreases the level of good cholesterol in the body. It is also believed to cause pancreatic and reproductive damage. (L49) |
| Treatment | Zinc poisoning is treated symptomatically, often by administering fluids such as water or milk, or with gastric lavage. |
| Reference |
|
From T3DB
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Not available |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organosulfur compounds |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Organosulfur compound - Organonitrogen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond. |
From ClassyFire
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Destroys radicals which are normally produced within the cells and which are toxic to biological systems.
- Gene Name:
- SOD1
- Uniprot ID:
- P00441
- Molecular Weight:
- 15935.685 Da
References
- Vonk WI, Klomp LW: Role of transition metals in the pathogenesis of amyotrophic lateral sclerosis. Biochem Soc Trans. 2008 Dec;36(Pt 6):1322-8. doi: 10.1042/BST0361322. [19021549 ]
From T3DB