S,S,S-Tributyl Phosphorotrithioate
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Basic Info
| Common Name | S,S,S-Tributyl Phosphorotrithioate(F03384) |
| 2D Structure | |
| Description | S,S,S-Tributyl phosphorotrithioate (Tribufos) is a plant growth regulator belonging to the organophosphate group of pesticides. Tribufos was registered for use on cotton as a defoliant. (L331) |
| FRCD ID | F03384 |
| CAS Number | 78-48-8 |
| PubChem CID | 5125 |
| Formula | C12H27OPS3 |
| IUPAC Name | 1-bis(butylsulfanyl)phosphorylsulfanylbutane |
| InChI Key | ZOKXUAHZSKEQSS-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3 |
| Canonical SMILES | CCCCSP(=O)(SCCCC)SCCCC |
| Isomeric SMILES | CCCCSP(=O)(SCCCC)SCCCC |
| Synonyms |
Tribufos
S,S,S-Tributyl trithiophosphate
Butifos
DEF defoliant
Butyl phosphorotrithioate
Merphos oxide
78-48-8
Butiphos
Tribuphos
S,S,S-TRIBUTYL PHOSPHOROTRITHIOATE
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organophosphorus compounds |
| Class | Organothiophosphorus compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organothiophosphorus compounds |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Sulfenyl compound - Organothiophosphorus compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organothiophosphorus compounds. These are organic derivatives of thiophosphonic acid, thiophosphoric acid, dithiophosphoric acid, or phosphorotrithioic acid, or derivatives thereof. Thiophosphonic acid, dithiophosphoric acid, thiophosphoric acid, and phosphorotrithioic acid are thiophosphorus compounds with the formula OP(O)(=S), OP(S)(=S)O, OP(O)(=S)O, and OP(=S)(S)S, respectively. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 314.501 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 12 |
| Complexity | 179 |
| Monoisotopic Mass | 314.096 |
| Exact Mass | 314.096 |
| XLogP | 3.2 |
| 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+ | 0.9742 |
| Human Intestinal Absorption | HIA+ | 0.9930 |
| Caco-2 Permeability | Caco2+ | 0.5516 |
| P-glycoprotein Substrate | Non-substrate | 0.7572 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8683 |
| Non-inhibitor | 0.9293 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9068 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4245 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7664 |
| CYP450 2D6 Substrate | Non-substrate | 0.8118 |
| CYP450 3A4 Substrate | Non-substrate | 0.6518 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7746 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7769 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9195 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7672 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8953 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8121 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7286 |
| Non-inhibitor | 0.8801 | |
| AMES Toxicity | Non AMES toxic | 0.9364 |
| Carcinogens | Carcinogens | 0.6994 |
| Fish Toxicity | High FHMT | 0.9293 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9921 |
| Honey Bee Toxicity | High HBT | 0.9090 |
| Biodegradation | Not ready biodegradable | 0.6484 |
| Acute Oral Toxicity | II | 0.7227 |
| Carcinogenicity (Three-class) | Non-required | 0.5946 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.0771 | LogS |
| Caco-2 Permeability | 1.0998 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.3532 | LD50, mol/kg |
| Fish Toxicity | 1.0918 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4260 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Chicken,Liver | Japan | 0.002ppm | |||
| Other Poultry Animals,Fat | Japan | 0.002ppm | |||
| Chicken,Fat | Japan | 0.002ppm | |||
| Other Poultry Animals,Muscle | Japan | 0.002ppm | |||
| Chicken,Muscle | Japan | 0.002ppm | |||
| Milk | Japan | 0.002ppm | |||
| Other Terrestrial Mammals,Edible Offal | Japan | 0.02ppm | |||
| Pig,Edible Offal | Japan | 0.002ppm | |||
| Cattle,Edible Offal | Japan | 0.02ppm | |||
| Other Terrestrial Mammals,Kidney | Japan | 0.02ppm | |||
| Pig,Kidney | Japan | 0.002ppm | |||
| Cattle,Kidney | Japan | 0.02ppm | |||
| Other Terrestrial Mammals,Liver | Japan | 0.02ppm | |||
| Pig,Liver | Japan | 0.002ppm | |||
| Cattle,Liver | Japan | 0.02ppm | |||
| Other Terrestrial Mammals,Fat | Japan | 0.02ppm | |||
| Pig,Fat | Japan | 0.002ppm | |||
| Cattle,Fat | Japan | 0.02ppm | |||
| Other Terrestrial Mammals,Muscle | Japan | 0.02ppm | |||
| Pig,Muscle | Japan | 0.002ppm |