Milneb
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Basic Info
| Common Name | Milneb(F05648) |
| 2D Structure | |
| FRCD ID | F05648 |
| CAS Number | |
| PubChem CID | 92200 |
| Formula | C12H22N4S4 |
| IUPAC Name | 3-[2-(4,6-dimethyl-2-sulfanylidene-1,3,5-thiadiazinan-3-yl)ethyl]-4,6-dimethyl-1,3,5-thiadiazinane-2-thione |
| InChI Key | JZFICWYCTCCINF-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H22N4S4/c1-7-13-9(3)19-11(17)15(7)5-6-16-8(2)14-10(4)20-12(16)18/h7-10,13-14H,5-6H2,1-4H3 |
| Canonical SMILES | CC1NC(SC(=S)N1CCN2C(NC(SC2=S)C)C)C |
| Isomeric SMILES | CC1NC(SC(=S)N1CCN2C(NC(SC2=S)C)C)C |
| Synonyms |
Du Pont fungicide 328
Thiadiazin
Milneb
Banlate
Sanipa
Fungicide 328
Milneb [ANSI]
Caswell No. 579C
Milneb [ANSI:BSI]
Du Pont 328
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic acids and derivatives |
| Class | Dithiocarbamic acids and derivatives |
| Subclass | Dithiocarbamic acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Ethylene bisdithiocarbamates |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Ethylene bisdithiocarbamate - Thiadiazinane - Cyclic dithiocarbamic acid ester - Azacycle - Organoheterocyclic compound - Hemithioaminal - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as ethylene bisdithiocarbamates. These are dithiocarbamic acids (or derivatives) resulting from the formal addition of a molecule of carbon disulfide to each amino group of ethylenediamine. In addition, compounds containing a 1,2-ethanediyl carbamodithioate moiety are also members of this class. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 350.576 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Complexity | 356 |
| Monoisotopic Mass | 350.073 |
| Exact Mass | 350.073 |
| XLogP | 3.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 4 |
| 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+ | 0.8516 |
| Human Intestinal Absorption | HIA- | 0.5851 |
| Caco-2 Permeability | Caco2+ | 0.5376 |
| P-glycoprotein Substrate | Substrate | 0.6866 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5536 |
| Non-inhibitor | 0.8700 | |
| Renal Organic Cation Transporter | Inhibitor | 0.5913 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5758 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8355 |
| CYP450 2D6 Substrate | Non-substrate | 0.6893 |
| CYP450 3A4 Substrate | Non-substrate | 0.6108 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5364 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6548 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6934 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5836 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7465 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6592 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8804 |
| Inhibitor | 0.5930 | |
| AMES Toxicity | Non AMES toxic | 0.6439 |
| Carcinogens | Non-carcinogens | 0.9455 |
| Fish Toxicity | High FHMT | 0.5765 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9481 |
| Honey Bee Toxicity | Low HBT | 0.6645 |
| Biodegradation | Not ready biodegradable | 0.9969 |
| Acute Oral Toxicity | III | 0.7870 |
| Carcinogenicity (Three-class) | Non-required | 0.4964 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2742 | LogS |
| Caco-2 Permeability | 1.0601 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8773 | LD50, mol/kg |
| Fish Toxicity | 2.2106 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6529 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Other Citrus Fruits | Japan | 0.6ppm | |||
| Other Spices | Japan | 0.6ppm | |||
| Other Nuts | Japan | 0.6ppm | |||
| Walnut | Japan | 0.6ppm | |||
| Almond | Japan | 0.6ppm | |||
| Pecan | Japan | 0.6ppm | |||
| Chestnut | Japan | 0.6ppm | |||
| Ginkgo Nut | Japan | 0.6ppm | |||
| Other Oil Seeds | Japan | 0.6ppm | |||
| Rapeseeds | Japan | 0.6ppm | |||
| Cotton Seeds | Japan | 0.6ppm | |||
| Safflower Seeds | Japan | 0.6ppm | |||
| Sesame Seeds | Japan | 0.6ppm | |||
| Sunflower Seeds | Japan | 0.6ppm | |||
| Other Fruits | Japan | 0.6ppm | |||
| Date | Japan | 0.6ppm | |||
| Passion Fruit | Japan | 0.6ppm | |||
| Mango | Japan | 0.6ppm | |||
| Guava | Japan | 0.6ppm | |||
| Pineapple | Japan | 0.6ppm |