Profoxydim
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Basic Info
| Common Name | Profoxydim(F06323) |
| 2D Structure | |
| FRCD ID | F06323 |
| CAS Number | 139001-49-3 |
| PubChem CID | 197395 |
| Formula | C24H32ClNO4S |
| IUPAC Name | 2-[1-[2-(4-chlorophenoxy)propoxyamino]butylidene]-5-(thian-3-yl)cyclohexane-1,3-dione |
| InChI Key | NZYQPWCHQXECMD-UHFFFAOYSA-N |
| InChI | InChI=1S/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,26H,3-6,11-15H2,1-2H3 |
| Canonical SMILES | CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC(C)OC3=CC=C(C=C3)Cl |
| Isomeric SMILES | CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC(C)OC3=CC=C(C=C3)Cl |
| Synonyms |
DTXSID5057969
2-[1-[2-(4-chlorophenoxy)propoxyamino]butylidene]-5-(thian-3-yl)cyclohexane-1,3-dione
Profoxydim
139001-49-3
PROFOXYDIM-LITHIUM
Profoxydim [ISO]
AC1L53EH
SCHEMBL53148
SCHEMBL336137
2-Cyclohexen-1-one, 2-(1-((2-(4-chlorophenoxy)propoxy)imino)butyl)-3-hydroxy-5-(tetrahydro-2H-thiopyran-3-yl)-
|
| Classifies |
Pesticide
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| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol ethers |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Thiane - Vinylogous amide - Ketone - Cyclic ketone - Ether - N-organohydroxylamine - Organoheterocyclic compound - Dialkylthioether - Thioether - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organochloride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 466.033 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 9 |
| Complexity | 628 |
| Monoisotopic Mass | 465.174 |
| Exact Mass | 465.174 |
| XLogP | 6 |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.5908 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.5659 |
| P-glycoprotein Substrate | Substrate | 0.8318 |
| P-glycoprotein Inhibitor | Inhibitor | 0.9392 |
| Non-inhibitor | 0.7572 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7817 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7419 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8411 |
| CYP450 2D6 Substrate | Non-substrate | 0.7911 |
| CYP450 3A4 Substrate | Substrate | 0.6926 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5603 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5762 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8169 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5579 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.6215 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7925 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Strong inhibitor | 0.5057 |
| Inhibitor | 0.5096 | |
| AMES Toxicity | Non AMES toxic | 0.6005 |
| Carcinogens | Non-carcinogens | 0.8054 |
| Fish Toxicity | High FHMT | 0.9994 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9990 |
| Honey Bee Toxicity | Low HBT | 0.5894 |
| Biodegradation | Not ready biodegradable | 0.9934 |
| Acute Oral Toxicity | III | 0.6157 |
| Carcinogenicity (Three-class) | Non-required | 0.5389 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.0225 | LogS |
| Caco-2 Permeability | 0.9304 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5743 | LD50, mol/kg |
| Fish Toxicity | 0.9185 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7943 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Barley | 0500010 | European Union | 0.05* | 01/09/2008 | |
| Buckwheat and other pseudocereals (Amaranth/kiwicha, Amaranth/kiwicha, Amaranth/kiwicha, Kaniwa/canihua, Quinoa, Chia seeds,) | 0500020 | European Union | 0.05* | 01/09/2008 | |
| Cresses and other sprouts and shoots (Alfalfa/lucerne sprouts, Chinese chives/oriental garlic/garlic chives sprouts, Broccoli sprouts, Daikon/Japanese radish sprouts, Ginger shoots, Mung bean sprou... | 0251040 | European Union | 0.05* | 01/09/2008 | |
| Common millet/proso millet (Black fonio, Canary grass, Finger millet/African millet/koracan, Foxtail millet, Job's tears, Little millet, Pearl millet, Teff/tef, White fonio,) | 0500040 | European Union | 0.05* | 01/09/2008 | |
| FRUITS, FRESH or FROZEN; TREE NUTS | 0100000 | European Union | 0.05* | 01/09/2008 | |
| Citrus fruits | 0110000 | European Union | 0.05* | 01/09/2008 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.05* | 01/09/2008 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.05* | 01/09/2008 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.05* | 01/09/2008 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.05* | 01/09/2008 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.05* | 01/09/2008 | |
| Others (2) | 0110990 | European Union | 0.05* | 01/09/2008 | |
| Tree nuts | 0120000 | European Union | 0.05* | 01/09/2008 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.05* | 01/09/2008 | |
| Brazil nuts | 0120020 | European Union | 0.05* | 01/09/2008 | |
| Cashew nuts | 0120030 | European Union | 0.05* | 01/09/2008 | |
| Chestnuts | 0120040 | European Union | 0.05* | 01/09/2008 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.05* | 01/09/2008 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.05* | 01/09/2008 | |
| Macadamias | 0120070 | European Union | 0.05* | 01/09/2008 |