Butroxydim
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Basic Info
| Common Name | Butroxydim(F05654) |
| 2D Structure | |
| FRCD ID | F05654 |
| CAS Number | 138164-12-2 |
| PubChem CID | 10905426 |
| Formula | C24H33NO4 |
| IUPAC Name | 5-(3-butanoyl-2,4,6-trimethylphenyl)-2-[1-(ethoxyamino)propylidene]cyclohexane-1,3-dione |
| InChI Key | LQNKITCRDAZSGT-UHFFFAOYSA-N |
| InChI | InChI=1S/C24H33NO4/c1-7-10-19(26)23-15(5)11-14(4)22(16(23)6)17-12-20(27)24(21(28)13-17)18(8-2)25-29-9-3/h11,17,25H,7-10,12-13H2,1-6H3 |
| Canonical SMILES | CCCC(=O)C1=C(C(=C(C=C1C)C)C2CC(=O)C(=C(CC)NOCC)C(=O)C2)C |
| Isomeric SMILES | CCCC(=O)C1=C(C(=C(C=C1C)C)C2CC(=O)C(=C(CC)NOCC)C(=O)C2)C |
| Synonyms |
5-(3-butanoyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
Butroxydim
138164-12-2
CHEBI:81901
Butroxydim [ISO]
(E)-Butroxydim
EC 414-790-3
SCHEMBL63062
SCHEMBL985452
CHEMBL1210086
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyl-phenylketone - Butyrophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Vinylogous amide - Cyclic ketone - N-organohydroxylamine - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 399.531 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 8 |
| Complexity | 633 |
| Monoisotopic Mass | 399.241 |
| Exact Mass | 399.241 |
| XLogP | 5 |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| 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+ | 0.5993 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5000 |
| P-glycoprotein Substrate | Substrate | 0.5688 |
| P-glycoprotein Inhibitor | Inhibitor | 0.9275 |
| Inhibitor | 0.6625 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7885 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8038 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8069 |
| CYP450 2D6 Substrate | Non-substrate | 0.7989 |
| CYP450 3A4 Substrate | Substrate | 0.7219 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5279 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5171 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8293 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5097 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.6631 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7494 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6875 |
| Non-inhibitor | 0.5601 | |
| AMES Toxicity | Non AMES toxic | 0.6247 |
| Carcinogens | Non-carcinogens | 0.7380 |
| Fish Toxicity | High FHMT | 0.9953 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9996 |
| Honey Bee Toxicity | High HBT | 0.5257 |
| Biodegradation | Not ready biodegradable | 0.8686 |
| Acute Oral Toxicity | III | 0.6631 |
| Carcinogenicity (Three-class) | Non-required | 0.5526 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.1275 | LogS |
| Caco-2 Permeability | 1.1240 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4919 | LD50, mol/kg |
| Fish Toxicity | 0.5840 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9384 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Other Poultry,Eggs | Japan | 0.01ppm | |||
| Chicken,Eggs | Japan | 0.01ppm | |||
| Other Poultry Animals,Edible Offal | Japan | 0.01ppm | |||
| Chicken,Edible Offal | Japan | 0.01ppm | |||
| Other Poultry Animals,Kidney | Japan | 0.01ppm | |||
| Chicken,Kidney | Japan | 0.01ppm | |||
| Other Poultry Animals,Liver | Japan | 0.01ppm | |||
| Chicken,Liver | Japan | 0.01ppm | |||
| Other Poultry Animals,Fat | Japan | 0.01ppm | |||
| Chicken,Fat | Japan | 0.01ppm | |||
| Other Poultry Animals,Muscle | Japan | 0.01ppm | |||
| Chicken,Muscle | Japan | 0.01ppm | |||
| Milk | Japan | 0.01ppm | |||
| Other Terrestrial Mammals,Edible Offal | Japan | 0.01ppm | |||
| Pig,Edible Offal | Japan | 0.01ppm | |||
| Cattle,Edible Offal | Japan | 0.01ppm | |||
| Other Terrestrial Mammals,Kidney | Japan | 0.01ppm | |||
| Pig,Kidney | Japan | 0.01ppm | |||
| Cattle,Kidney | Japan | 0.01ppm | |||
| Other Terrestrial Mammals,Liver | Japan | 0.01ppm |