Fenothiocarb
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Basic Info
| Common Name | Fenothiocarb(F05742) |
| 2D Structure | |
| FRCD ID | F05742 |
| CAS Number | 62850-32-2 |
| PubChem CID | 44178 |
| Formula | C13H19NO2S |
| IUPAC Name | S-(4-phenoxybutyl) N,N-dimethylcarbamothioate |
| InChI Key | HMIBKHHNXANVHR-UHFFFAOYSA-N |
| InChI | InChI=1S/C13H19NO2S/c1-14(2)13(15)17-11-7-6-10-16-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3 |
| Canonical SMILES | CN(C)C(=O)SCCCCOC1=CC=CC=C1 |
| Isomeric SMILES | CN(C)C(=O)SCCCCOC1=CC=CC=C1 |
| Synonyms |
FENOTHIOCARB
Panocon
Fenothiocarb [BSI:ISO]
Phenothiocarb
62850-32-2
UNII-R49R81TMFY
KCO-3001
S-4-Phenoxybutyl dimethylthiocarbamate
BI-5452
BRN 2125738
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol ethers |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Carbonic acid derivative - Thiocarbamic acid derivative - Ether - Sulfenyl compound - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 253.36 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 7 |
| Complexity | 216 |
| Monoisotopic Mass | 253.114 |
| Exact Mass | 253.114 |
| XLogP | 3.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9801 |
| Human Intestinal Absorption | HIA+ | 0.9845 |
| Caco-2 Permeability | Caco2+ | 0.6234 |
| P-glycoprotein Substrate | Non-substrate | 0.7148 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7830 |
| Non-inhibitor | 0.9471 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6558 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7802 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8099 |
| CYP450 2D6 Substrate | Non-substrate | 0.6409 |
| CYP450 3A4 Substrate | Substrate | 0.6469 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6424 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6405 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8630 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6032 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9190 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5496 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7776 |
| Non-inhibitor | 0.6176 | |
| AMES Toxicity | Non AMES toxic | 0.6148 |
| Carcinogens | Non-carcinogens | 0.7959 |
| Fish Toxicity | High FHMT | 0.7546 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5894 |
| Honey Bee Toxicity | High HBT | 0.7006 |
| Biodegradation | Not ready biodegradable | 0.8624 |
| Acute Oral Toxicity | III | 0.7884 |
| Carcinogenicity (Three-class) | Non-required | 0.5935 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8677 | LogS |
| Caco-2 Permeability | 1.5283 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3746 | LD50, mol/kg |
| Fish Toxicity | 1.5130 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1618 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Papaya | Japan | 0.5ppm | |||
| Kiwifruit | Japan | 0.5ppm | |||
| Banana | Japan | 0.5ppm | |||
| Other Spices | Japan | 0.5ppm | |||
| Other Fruits | Japan | 0.5ppm | |||
| Other Nuts | Japan | 0.5ppm | |||
| Walnut | Japan | 0.5ppm | |||
| Almond | Japan | 0.5ppm | |||
| Pecan | Japan | 0.5ppm | |||
| Chestnut | Japan | 0.5ppm | |||
| Ginkgo Nut | Japan | 0.5ppm | |||
| Other Oil Seeds | Japan | 0.5ppm | |||
| Rapeseeds | Japan | 0.5ppm | |||
| Cotton Seeds | Japan | 0.5ppm | |||
| Safflower Seeds | Japan | 0.5ppm | |||
| Sesame Seeds | Japan | 0.5ppm | |||
| Sunflower Seeds | Japan | 0.5ppm | |||
| Date | Japan | 0.5ppm | |||
| Passion Fruit | Japan | 0.5ppm | |||
| Mango | Japan | 0.5ppm |