Dichlorprop-P
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Basic Info
| Common Name | Dichlorprop-P(F05820) |
| 2D Structure | |
| FRCD ID | F05820 |
| CAS Number | 15165-67-0 |
| PubChem CID | 119435 |
| Formula | C9H8Cl2O3 |
| IUPAC Name | (2R)-2-(2,4-dichlorophenoxy)propanoic acid |
| InChI Key | MZHCENGPTKEIGP-RXMQYKEDSA-N |
| InChI | InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/t5-/m1/s1 |
| Canonical SMILES | CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl |
| Isomeric SMILES | C[C@H](C(=O)O)OC1=C(C=C(C=C1)Cl)Cl |
| Synonyms |
Dichlorprop-P
15165-67-0
(R)-2-(2,4-Dichlorophenoxy)propanoic acid
(R)-Dichlorprop
(+)-Dichlorprop
Duplosan DP
Dichlorprop, D-
Optica DP
UNII-0UD1MQP96O
Dichlorprop-P [ISO:BSI]
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | 2-phenoxypropionic acids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 2-phenoxypropionic acids |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 2-phenoxypropionic acid - Phenoxyacetate - Phenoxy compound - Phenol ether - 1,3-dichlorobenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organochloride - Organic oxide - Organohalogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 2-phenoxypropionic acids. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 235.06 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 210 |
| Monoisotopic Mass | 233.985 |
| Exact Mass | 233.985 |
| XLogP | 3.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 1 |
| 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+ | 0.8966 |
| Human Intestinal Absorption | HIA+ | 0.9929 |
| Caco-2 Permeability | Caco2+ | 0.7753 |
| P-glycoprotein Substrate | Non-substrate | 0.7069 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9440 |
| Non-inhibitor | 0.9736 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9098 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9380 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7431 |
| CYP450 2D6 Substrate | Non-substrate | 0.9091 |
| CYP450 3A4 Substrate | Non-substrate | 0.6241 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7903 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8533 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9427 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8849 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9504 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8787 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9671 |
| Non-inhibitor | 0.9507 | |
| AMES Toxicity | Non AMES toxic | 0.9484 |
| Carcinogens | Non-carcinogens | 0.8058 |
| Fish Toxicity | High FHMT | 0.9485 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9674 |
| Honey Bee Toxicity | High HBT | 0.7350 |
| Biodegradation | Not ready biodegradable | 0.8085 |
| Acute Oral Toxicity | III | 0.8573 |
| Carcinogenicity (Three-class) | Non-required | 0.4716 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3374 | LogS |
| Caco-2 Permeability | 1.0579 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6172 | LD50, mol/kg |
| Fish Toxicity | 0.5871 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1358 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Vegetable | Austria | see eu mrls | |||
| Vegetable | Belgium | see eu mrls | |||
| Fruit | Belgium | see eu mrls | |||
| Fruit | Austria | see eu mrls | |||
| Vegetable | Denmark | see eu mrls | |||
| Vegetable | Finland | see eu mrls | |||
| Fruit | Finland | see eu mrls | |||
| Fruit | Denmark | see eu mrls | |||
| Vegetable | France | see eu mrls | |||
| Fruit | France | see eu mrls | |||
| Vegetable | Italy | see eu mrls | |||
| Fruit | Italy | see eu mrls | |||
| Vegetable | Sweden | see eu mrls | |||
| Fruit | Sweden | see eu mrls | |||
| Vegetable | Netherland | see eu mrls | |||
| Fruit | Netherland | see eu mrls | |||
| Vegetables | Germany | see eu mrls | |||
| Fruit | Germany | see eu mrls |