Hydramethylnon
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Basic Info
| Common Name | Hydramethylnon(F06028) |
| 2D Structure | |
| FRCD ID | F06028 |
| CAS Number | 67485-29-4 |
| PubChem CID | 5281875 |
| Formula | C25H24F6N4 |
| IUPAC Name | N-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine |
| InChI Key | IQVNEKKDSLOHHK-FNCQTZNRSA-N |
| InChI | InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+ |
| Canonical SMILES | CC1(CNC(=NC1)NN=C(C=CC2=CC=C(C=C2)C(F)(F)F)C=CC3=CC=C(C=C3)C(F)(F)F)C |
| Isomeric SMILES | CC1(CN=C(NC1)NN=C(/C=C/C2=CC=C(C=C2)C(F)(F)F)/C=C/C3=CC=C(C=C3)C(F)(F)F)C |
| Synonyms |
HYDRAMETHYLNON
Amdro
67485-29-4
Maxforce
Combat
Wipeout
Matox
Caswell No. 839A
Caswell No. 642AB
AC 217300
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Trifluoromethylbenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Trifluoromethylbenzenes |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Trifluoromethylbenzene - Styrene - Hydropyrimidine - 1,4,5,6-tetrahydropyrimidine - Guanidine - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 494.485 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 6 |
| Complexity | 763 |
| Monoisotopic Mass | 494.191 |
| Exact Mass | 494.191 |
| XLogP | 6.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8522 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.5245 |
| P-glycoprotein Substrate | Substrate | 0.7094 |
| P-glycoprotein Inhibitor | Inhibitor | 0.7915 |
| Inhibitor | 0.8388 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5412 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7559 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8600 |
| CYP450 2D6 Substrate | Non-substrate | 0.7425 |
| CYP450 3A4 Substrate | Non-substrate | 0.5825 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7334 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7439 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7324 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5544 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6721 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8440 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9564 |
| Non-inhibitor | 0.7077 | |
| AMES Toxicity | Non AMES toxic | 0.5577 |
| Carcinogens | Non-carcinogens | 0.7923 |
| Fish Toxicity | High FHMT | 0.9931 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9972 |
| Honey Bee Toxicity | Low HBT | 0.6958 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.7865 |
| Carcinogenicity (Three-class) | Non-required | 0.4931 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3713 | LogS |
| Caco-2 Permeability | 0.9918 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6722 | LD50, mol/kg |
| Fish Toxicity | 1.5850 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7977 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Pineapple | Japan | 0.05ppm |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Diet quality affects bait performance in German cockroaches (Dictyoptera: Blattellidae). | Pest Manag Sci | 2016 Oct | 27098845 |
| Efficacy of commercial baits and new active ingredients against firebrats andsilverfish (Zygentoma: Lepismatidae). | J Econ Entomol | 2012 Aug | 22928320 |
| Fumigant activity of (E)-anethole identified in Illicium verum fruit againstBlattella germanica. | Pest Manag Sci | 2002 Feb | 11852640 |
| Preference of food particle size among several urban ant species. | J Econ Entomol | 2002 Dec | 12539835 |
| Integration of repellents, attractants, and insecticides in a "push-pull"strategy for managing German cockroach (Dictyoptera: Blattellidae) populations. | J Med Entomol | 2000 May | 15535588 |
| Comparisons of toxic baits for controlling the cockroach, Blattella germanica: attractiveness and feeding stimulation. | Med Vet Entomol | 2000 Dec | 11129705 |
| Sulfluramid resistance and vapor toxicity in field-collected German cockroaches(Dictyoptera: Blattellidae). | J Med Entomol | 1992 Mar | 1495031 |