Sulprofos
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Basic Info
| Common Name | Sulprofos(F06130) |
| 2D Structure | |
| FRCD ID | F06130 |
| CAS Number | 35400-43-2 |
| PubChem CID | 37125 |
| Formula | C12H19O2PS3 |
| IUPAC Name | ethoxy-(4-methylsulfanylphenoxy)-propylsulfanyl-sulfanylidene-$l^{5}-phosphane |
| InChI Key | JXHJNEJVUNHLKO-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3 |
| Canonical SMILES | CCCSP(=S)(OCC)OC1=CC=C(C=C1)SC |
| Isomeric SMILES | CCCSP(=S)(OCC)OC1=CC=C(C=C1)SC |
| Synonyms |
Sulprofos
Mercaprofos
Mercaprophos
Merpafos
Sulprophos
Bolstar
Helothion
35400-43-2
Bayer NTN 9306
Sulprofos [BSI:ISO]
|
| Classifies |
Pollutant
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenoxy compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenoxy compounds |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Aryl thioether - Thiophenol ether - Alkylarylthioether - Dithiophosphate o-ester - Dithiophosphate s-ester - Organic dithiophosphate - Sulfenyl compound - Thioether - Organothiophosphorus compound - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 322.436 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 8 |
| Complexity | 268 |
| Monoisotopic Mass | 322.028 |
| Exact Mass | 322.028 |
| XLogP | 4.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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+ | 0.9447 |
| Human Intestinal Absorption | HIA+ | 0.9956 |
| Caco-2 Permeability | Caco2+ | 0.5352 |
| P-glycoprotein Substrate | Non-substrate | 0.7677 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5308 |
| Non-inhibitor | 0.5835 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7842 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6627 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7766 |
| CYP450 2D6 Substrate | Non-substrate | 0.7135 |
| CYP450 3A4 Substrate | Substrate | 0.5292 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5950 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6245 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8866 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5069 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.7365 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5317 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5675 |
| Non-inhibitor | 0.7988 | |
| AMES Toxicity | Non AMES toxic | 0.9280 |
| Carcinogens | Non-carcinogens | 0.5470 |
| Fish Toxicity | High FHMT | 0.9093 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9245 |
| Honey Bee Toxicity | High HBT | 0.9425 |
| Biodegradation | Not ready biodegradable | 0.9525 |
| Acute Oral Toxicity | II | 0.7806 |
| Carcinogenicity (Three-class) | Non-required | 0.6487 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.6449 | LogS |
| Caco-2 Permeability | 1.3753 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.6715 | LD50, mol/kg |
| Fish Toxicity | 1.5005 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6845 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Cotton Seeds | Japan | 0.2ppm | |||
| Kidney Beans,Immature(With Pods) | Japan | 2ppm | |||
| Other Cucurbitaceous Vegetables | Japan | 1ppm | |||
| Pumpkin(Including Squash) | Japan | 1ppm | |||
| Cucumber(Including Gherkin) | Japan | 1ppm | |||
| Egg Plant | Japan | 1ppm | |||
| Tomato | Japan | 1ppm | |||
| Tomato | Australia | 1mg/kg | |||
| Cotton Seed | Australia | 0. 2mg/kg | |||
| Sweet Pepper | Australia | 0. 2mg/kg |