2,4-Dichlorophenoxybutyric Acid
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Basic Info
| Common Name | 2,4-Dichlorophenoxybutyric Acid(F03894) |
| 2D Structure | |
| Description | 2,4-DB or 4-(2,4-dichlorophenoxy)butyric acid is a selective systemic phenoxy herbicide used to control many annual and perennial broadleaf weeds in alfalfa, peanuts, soybeans, and other crops. Its active metabolite, 2,4-D, inhibits growth at the tips of stems and roots. It is classified in toxicity class III. |
| FRCD ID | F03894 |
| CAS Number | 94-82-6 |
| PubChem CID | 1489 |
| Formula | C10H10Cl2O3 |
| IUPAC Name | 4-(2,4-dichlorophenoxy)butanoic acid |
| InChI Key | YIVXMZJTEQBPQO-UHFFFAOYSA-N |
| InChI | InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14) |
| Canonical SMILES | C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O |
| Isomeric SMILES | C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O |
| Synonyms |
4-(2,4-Dichlorophenoxy)butanoic acid
94-82-6
2,4-DB
Butoxone
Butyrac
4-(2,4-DICHLOROPHENOXY)BUTYRIC ACID
2,4-D butyric acid
Legumex D
Butormone
Buratal
|
| Classifies |
Pollutant
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Halobenzenes |
| Intermediate Tree Nodes | Chlorobenzenes |
| Direct Parent | Dichlorobenzenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Phenol ether - 1,3-dichlorobenzene - Alkyl aryl ether - Aryl chloride - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 249.087 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 211 |
| Monoisotopic Mass | 248.001 |
| Exact Mass | 248.001 |
| XLogP | 3.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9001 |
| Human Intestinal Absorption | HIA+ | 0.9720 |
| Caco-2 Permeability | Caco2+ | 0.6480 |
| P-glycoprotein Substrate | Non-substrate | 0.6749 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8910 |
| Non-inhibitor | 0.9555 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8182 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9615 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7887 |
| CYP450 2D6 Substrate | Non-substrate | 0.8712 |
| CYP450 3A4 Substrate | Non-substrate | 0.5627 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7557 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7418 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9485 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8612 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9629 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8230 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8825 |
| Non-inhibitor | 0.8884 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.9052 |
| Fish Toxicity | High FHMT | 0.8529 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9986 |
| Honey Bee Toxicity | High HBT | 0.6819 |
| Biodegradation | Ready biodegradable | 0.6040 |
| Acute Oral Toxicity | III | 0.7977 |
| Carcinogenicity (Three-class) | Non-required | 0.6581 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6072 | LogS |
| Caco-2 Permeability | 1.2693 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5823 | LD50, mol/kg |
| Fish Toxicity | 0.6151 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9740 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Chicken | 1030010 | European Union | 0.05* | 02/02/2014 | |
| Duck | 1030020 | European Union | 0.05* | 02/02/2014 | |
| Geese | 1030030 | European Union | 0.05* | 02/02/2014 | |
| Quail | 1030040 | European Union | 0.05* | 02/02/2014 | |
| Honey and other apiculture products (7) | 1040000 | European Union | 0.05* | 02/02/2014 | |
| Amphibians and Reptiles (Crocodiles, Frog legs, Snakes, Turtles, Other Amphibians and Reptiles, Other frog legs from frogs not belonging to the genus Rana,) | 1050000 | European Union | 0.05* | 02/02/2014 | |
| Terrestrial invertebrate animals (Earthworms, Insects, Snails, Other terrestrial invertebrate animals, Other edible snails not belonging to the genus Helix,) | 1060000 | European Union | 0.05* | 02/02/2014 | |
| Wild terrestrial vertebrate animals (Feathered wild game, Furred wild game, Kangaroos,) | 1070000 | European Union | 0.05* | 02/02/2014 | |
| Pig,Fat | Japan | 0.2ppm | |||
| Cattle,Fat | Japan | 0.2ppm | |||
| Milk & Dairy Produce | Britain | 0.01mg/kg | |||
| Liver And Kidney | Britain | 0.1mg/kg | |||
| All Meat Except Liver And Kidney | Britain | 0.05mg/kg | |||
| Other Cereals Do Not Include Rice | Britain | 0.05mg/kg | |||
| Rice | Britain | 0.05mg/kg | |||
| Millet | Britain | 0.05mg/kg | |||
| Buckwheat | Britain | 0.05mg/kg | |||
| Maize | Britain | 0.05mg/kg | |||
| Triticale | Britain | 0.05mg/kg | |||
| Oats | Britain | 0.05mg/kg |