Trichlamide
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Basic Info
| Common Name | Trichlamide(F05756) |
| 2D Structure | |
| FRCD ID | F05756 |
| CAS Number | 70193-21-4 |
| PubChem CID | 115078 |
| Formula | C13H16Cl3NO3 |
| IUPAC Name | N-(1-butoxy-2,2,2-trichloroethyl)-2-hydroxybenzamide |
| InChI Key | NHTFLYKPEGXOAN-UHFFFAOYSA-N |
| InChI | InChI=1S/C13H16Cl3NO3/c1-2-3-8-20-12(13(14,15)16)17-11(19)9-6-4-5-7-10(9)18/h4-7,12,18H,2-3,8H2,1H3,(H,17,19) |
| Canonical SMILES | CCCCOC(C(Cl)(Cl)Cl)NC(=O)C1=CC=CC=C1O |
| Isomeric SMILES | CCCCOC(C(Cl)(Cl)Cl)NC(=O)C1=CC=CC=C1O |
| Synonyms |
N-(1-Butoxy-2,2,2-trichloroethyl)-2-hydroxybenzamide
Trichlamide
Hataclean
Trichlamide [ISO]
70193-21-4
NK 483
WL 105305
BRN 2882884
(RS)-N-(1-Butoxy-2,2,2-trichloroethyl)salicylamide
Benzamide, N-(1-butoxy-2,2,2-trichloroethyl)-2-hydroxy-
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Phenols |
| Subclass | 1-hydroxy-4-unsubstituted benzenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1-hydroxy-4-unsubstituted benzenoids |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Carboximidic acid - Carboximidic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Alkyl chloride - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 340.625 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 310 |
| Monoisotopic Mass | 339.02 |
| Exact Mass | 339.02 |
| XLogP | 4.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9307 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5720 |
| P-glycoprotein Substrate | Non-substrate | 0.5946 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8996 |
| Non-inhibitor | 0.8981 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8721 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9417 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7152 |
| CYP450 2D6 Substrate | Non-substrate | 0.6726 |
| CYP450 3A4 Substrate | Substrate | 0.5234 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8049 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5381 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7435 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7289 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7285 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7761 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9802 |
| Non-inhibitor | 0.7759 | |
| AMES Toxicity | Non AMES toxic | 0.6819 |
| Carcinogens | Non-carcinogens | 0.8609 |
| Fish Toxicity | High FHMT | 0.8547 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9993 |
| Honey Bee Toxicity | Low HBT | 0.6201 |
| Biodegradation | Not ready biodegradable | 0.8510 |
| Acute Oral Toxicity | IV | 0.6239 |
| Carcinogenicity (Three-class) | Non-required | 0.6636 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4075 | LogS |
| Caco-2 Permeability | 1.4057 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6834 | LD50, mol/kg |
| Fish Toxicity | 1.0590 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8243 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Date | Japan | 0.1ppm | |||
| Cacao Beans | Japan | 0.1ppm | |||
| Kale | Japan | 0.2ppm | |||
| Passion Fruit | Japan | 0.1ppm | |||
| Orange(Including Navel Orange) | Japan | 0.1ppm | |||
| Turnip,Roots | Japan | 0.2ppm | |||
| Other Herbs | Japan | 0.2ppm | |||
| Other Spices | Japan | 0.2ppm | |||
| Hop | Japan | 0.1ppm | |||
| Coffee Beans | Japan | 0.1ppm | |||
| Tea | Japan | 0.1ppm | |||
| Other Nuts | Japan | 0.1ppm | |||
| Walnut | Japan | 0.1ppm | |||
| Almond | Japan | 0.1ppm | |||
| Pecan | Japan | 0.1ppm | |||
| Chestnut | Japan | 0.1ppm | |||
| Ginkgo Nut | Japan | 0.1ppm | |||
| Other Oil Seeds | Japan | 0.1ppm | |||
| Rapeseeds | Japan | 0.1ppm | |||
| Cotton Seeds | Japan | 0.1ppm |