Triforine
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Basic Info
| Common Name | Triforine(F05682) |
| 2D Structure | |
| FRCD ID | F05682 |
| CAS Number | 26644-46-2 |
| PubChem CID | 33565 |
| Formula | C10H14Cl6N4O2 |
| IUPAC Name | N-[2,2,2-trichloro-1-[4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]ethyl]formamide |
| InChI Key | RROQIUMZODEXOR-UHFFFAOYSA-N |
| InChI | InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22) |
| Canonical SMILES | C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O |
| Isomeric SMILES | C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O |
| Synonyms |
Caswell No. 890AA
TRIFORINE
Triforin
Funginex
Saprol
26644-46-2
Biformylchlorazin
CELA 50
CW 524
Triforine [ANSI:BSI:ISO]
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Diazinanes |
| Subclass | Piperazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-alkylpiperazines |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | N-alkylpiperazine - Carboximidic acid - Carboximidic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Alkyl halide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl chloride - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-alkylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an alkyl group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 434.948 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 345 |
| Monoisotopic Mass | 431.925 |
| Exact Mass | 433.922 |
| XLogP | 2.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9300 |
| Human Intestinal Absorption | HIA+ | 0.9708 |
| Caco-2 Permeability | Caco2- | 0.5795 |
| P-glycoprotein Substrate | Substrate | 0.5988 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8782 |
| Non-inhibitor | 0.9208 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6366 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6875 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8900 |
| CYP450 2D6 Substrate | Non-substrate | 0.7113 |
| CYP450 3A4 Substrate | Non-substrate | 0.6421 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8918 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7867 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9591 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6484 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9225 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9455 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8092 |
| Non-inhibitor | 0.6279 | |
| AMES Toxicity | AMES toxic | 0.5601 |
| Carcinogens | Non-carcinogens | 0.9382 |
| Fish Toxicity | Low FHMT | 0.9538 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9374 |
| Honey Bee Toxicity | Low HBT | 0.8836 |
| Biodegradation | Not ready biodegradable | 0.9672 |
| Acute Oral Toxicity | IV | 0.6166 |
| Carcinogenicity (Three-class) | Non-required | 0.5476 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.1276 | LogS |
| Caco-2 Permeability | 0.8209 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8916 | LD50, mol/kg |
| Fish Toxicity | 2.5973 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3281 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Pears | Britain | 2mg/kg | |||
| Apples | Britain | 2mg/kg | |||
| Other Legume Vegetables (Fresh) | Britain | 0.05mg/kg | |||
| Fludioxonil | New Zealand | 3mg/kg | |||
| Celery | New Zealand | 10mg/kg | |||
| Milk & Dairy Produce | Britain | 0.05mg/kg | |||
| Meat, Fat & Preparations Of Meat | Britain | 0.05mg/kg | |||
| Other Cereals Do Not Include Rice | Britain | 0.05mg/kg | |||
| Rice | Britain | 0.05mg/kg | |||
| Millet | Britain | 0.05mg/kg | |||
| Buckwheat | Britain | 0.05mg/kg | |||
| Maize | Britain | 0.05mg/kg | |||
| Triticale | Britain | 0.1mg/kg | |||
| Oats | Britain | 0.1mg/kg | |||
| Sorghum | Britain | 0.05mg/kg | |||
| Barley | Britain | 0.1mg/kg | |||
| Rye | Britain | 0.1mg/kg | |||
| Wheat | Britain | 0.1mg/kg | |||
| Hop | Britain | 30mg/kg | |||
| Tea | Britain | 0.1mg/kg |