Isofenphos
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Basic Info
| Common Name | Isofenphos(F06021) |
| 2D Structure | |
| FRCD ID | F06021 |
| CAS Number | 25311-71-1 |
| PubChem CID | 32872 |
| Formula | C15H24NO4PS |
| IUPAC Name | propan-2-yl 2-[ethoxy-(propan-2-ylamino)phosphinothioyl]oxybenzoate |
| InChI Key | HOQADATXFBOEGG-UHFFFAOYSA-N |
| InChI | InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22) |
| Canonical SMILES | CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C |
| Isomeric SMILES | CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C |
| Synonyms |
ISOFENPHOS
Isophenphos
Oftanol
Amaze
Discus
Pyrfon
25311-71-1
LE-Mat
Isofenphos [BSI:ISO]
Amidocid
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoate ester - Phenoxy compound - Benzoyl - Organic thiophosphoric acid or derivatives - Thiophosphoric acid ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 345.394 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 9 |
| Complexity | 403 |
| Monoisotopic Mass | 345.116 |
| Exact Mass | 345.116 |
| XLogP | 4.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| 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+ | 0.8585 |
| Human Intestinal Absorption | HIA+ | 0.9951 |
| Caco-2 Permeability | Caco2- | 0.5292 |
| P-glycoprotein Substrate | Non-substrate | 0.8498 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5971 |
| Non-inhibitor | 0.9958 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9368 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7635 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8293 |
| CYP450 2D6 Substrate | Non-substrate | 0.7634 |
| CYP450 3A4 Substrate | Substrate | 0.5153 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6100 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5493 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8989 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5445 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6142 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5744 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9542 |
| Non-inhibitor | 0.8978 | |
| AMES Toxicity | Non AMES toxic | 0.6656 |
| Carcinogens | Non-carcinogens | 0.6649 |
| Fish Toxicity | High FHMT | 0.9920 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9804 |
| Honey Bee Toxicity | High HBT | 0.8932 |
| Biodegradation | Not ready biodegradable | 0.8263 |
| Acute Oral Toxicity | I | 0.7738 |
| Carcinogenicity (Three-class) | Non-required | 0.6621 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.2526 | LogS |
| Caco-2 Permeability | 0.8190 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 4.1829 | LD50, mol/kg |
| Fish Toxicity | 1.0797 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2964 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Other Poultry,Eggs | Japan | 0.02ppm | |||
| Chicken,Eggs | Japan | 0.02ppm | |||
| Milk | Japan | 0.01ppm | |||
| Other Herbs | Japan | 0.1ppm | |||
| Other Spices | Japan | 2ppm | |||
| Rapeseeds | Japan | 0.02ppm | |||
| Banana | Japan | 0.02ppm | |||
| Other Citrus Fruits | Japan | 2. oppm | |||
| Lime | Japan | 2. oppm | |||
| Grapefruit | Japan | 2. oppm | |||
| Orange(Including Navel Orange) | Japan | 2. oppm | |||
| Lemon | Japan | 2. oppm | |||
| Citrus Natsudaidai,Whole | Japan | 2. oppm | |||
| Other Umbelliferous Vegetables | Japan | 0.02ppm | |||
| Celery | Japan | 0.02ppm | |||
| Onion | Japan | 0.10ppm | |||
| Broccoli | Japan | 0.10ppm | |||
| Cauliflower | Japan | 0.10ppm | |||
| Qing-Geng-Cai | Japan | 0.10ppm | |||
| Brussels Sprouts | Japan | 0.10ppm |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Desorption electrospray ionization mass spectrometry for trace analysis of agrochemicals in food. | Anal Chem | 2009 Jan 15 | 19090743 |