Sulfoxaflor metabolite (X11579457)
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Basic Info
| Common Name | Sulfoxaflor metabolite (X11579457)(F03214) |
| 2D Structure | |
| FRCD ID | F03214 |
| CAS Number | |
| PubChem CID | 59218628 |
| Formula | C9H11F3N2OS |
| IUPAC Name | imino-methyl-oxo-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-$l^{6}-sulfane |
| InChI Key | SDEFOCWEOKCRJR-UHFFFAOYSA-N |
| InChI | InChI=1S/C9H11F3N2OS/c1-6(16(2,13)15)7-3-4-8(14-5-7)9(10,11)12/h3-6,13H,1-2H3 |
| Canonical SMILES | CC(C1=CN=C(C=C1)C(F)(F)F)S(=N)(=O)C |
| Isomeric SMILES | CC(C1=CN=C(C=C1)C(F)(F)F)S(=N)(=O)C |
| Synonyms |
SCHEMBL688518
SDEFOCWEOKCRJR-UHFFFAOYSA-N
5-[1-(methylsulfonimidoyl)ethyl]-2-(trifluoromethyl)pyridine
5-[1-(methylsulfonimidoyl)ethyl]-2-trifluoromethylpyridine
|
| Classifies |
Predicted: Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Pyridines and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyridines and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyridine - Heteroaromatic compound - Carbo-azosulfone - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 252.255 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Complexity | 349 |
| Monoisotopic Mass | 252.054 |
| Exact Mass | 252.054 |
| XLogP | 2.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9686 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5356 |
| P-glycoprotein Substrate | Non-substrate | 0.8697 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9036 |
| Non-inhibitor | 0.9879 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8817 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6251 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7648 |
| CYP450 2D6 Substrate | Non-substrate | 0.7752 |
| CYP450 3A4 Substrate | Non-substrate | 0.6066 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5756 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8205 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8920 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6508 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8739 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7509 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9615 |
| Non-inhibitor | 0.8456 | |
| AMES Toxicity | Non AMES toxic | 0.6905 |
| Carcinogens | Non-carcinogens | 0.8195 |
| Fish Toxicity | Low FHMT | 0.7597 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8606 |
| Honey Bee Toxicity | Low HBT | 0.5452 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.5188 |
| Carcinogenicity (Three-class) | Non-required | 0.6115 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5872 | LogS |
| Caco-2 Permeability | 1.2324 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6529 | LD50, mol/kg |
| Fish Toxicity | 2.0313 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2337 | pIGC50, ug/L |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Utilizing relative potency factors (RPF) and threshold of toxicological concern (TTC) concepts to assess hazard and human risk assessment profiles of environmental metabolites: a case study. | Regul Toxicol Pharmacol | 2015 Mar | 25584438 |