Bromophos
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Basic Info
| Common Name | Bromophos(F05974) |
| 2D Structure | |
| FRCD ID | F05974 |
| CAS Number | 2104-96-3 |
| PubChem CID | 16422 |
| Formula | C8H8BrCl2O3PS |
| IUPAC Name | (4-bromo-2,5-dichlorophenoxy)-dimethoxy-sulfanylidene-$l^{5}-phosphane |
| InChI Key | NYQDCVLCJXRDSK-UHFFFAOYSA-N |
| InChI | InChI=1S/C8H8BrCl2O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3 |
| Canonical SMILES | COP(=S)(OC)OC1=CC(=C(C=C1Cl)Br)Cl |
| Isomeric SMILES | COP(=S)(OC)OC1=CC(=C(C=C1Cl)Br)Cl |
| Synonyms |
BROMOPHOS
Bromofos
Bromophos-methyl
Nexion
2104-96-3
Bromovur
Brophene
Drillzid
Sovinexion
Brofene
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic acids and derivatives |
| Class | Organic thiophosphoric acids and derivatives |
| Subclass | Thiophosphoric acid esters |
| Intermediate Tree Nodes | Aryl thiophosphates |
| Direct Parent | Phenyl thiophosphates |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenyl thiophosphate - Phenoxy compound - 1,4-dichlorobenzene - Thiophosphate triester - Bromobenzene - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organohalogen compound - Organobromide - Organochloride - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with a phenyl group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 365.987 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 276 |
| Monoisotopic Mass | 363.849 |
| Exact Mass | 363.849 |
| XLogP | 5.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9371 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5365 |
| P-glycoprotein Substrate | Non-substrate | 0.8290 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6211 |
| Non-inhibitor | 0.9961 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9029 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7521 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7436 |
| CYP450 2D6 Substrate | Non-substrate | 0.7320 |
| CYP450 3A4 Substrate | Substrate | 0.5492 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6996 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6135 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9169 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6372 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5410 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5795 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7552 |
| Non-inhibitor | 0.8535 | |
| AMES Toxicity | Non AMES toxic | 0.8657 |
| Carcinogens | Non-carcinogens | 0.5665 |
| Fish Toxicity | High FHMT | 0.9517 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9731 |
| Honey Bee Toxicity | High HBT | 0.9516 |
| Biodegradation | Not ready biodegradable | 0.9738 |
| Acute Oral Toxicity | III | 0.8270 |
| Carcinogenicity (Three-class) | Non-required | 0.6409 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -6.0279 | LogS |
| Caco-2 Permeability | 1.0548 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7173 | LD50, mol/kg |
| Fish Toxicity | 1.0453 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7842 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Cacao Beans | Japan | 0.05ppm | |||
| Apple | Japan | 2ppm | |||
| Apples | Canada | 1. 5mg/kg |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Neurotoxicity and pattern of acetylcholinesterase inhibition in the brain regions of rat by bromophos and ethylbromophos. | Fundam Appl Toxicol | 1996 Jul | 8812210 |
| Cytotoxicity of certain organic solvents and organophosphorus insecticides to the ciliated protozoan Paramecium caudatum. | Microbios | 1989 | 2593868 |