Cycloxydim
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Basic Info
| Common Name | Cycloxydim(F06142) |
| 2D Structure | |
| FRCD ID | F06142 |
| CAS Number | 101205-02-1 |
| PubChem CID | 91765 |
| Formula | C17H27NO3S |
| IUPAC Name | 2-[1-(ethoxyamino)butylidene]-5-(thian-3-yl)cyclohexane-1,3-dione |
| InChI Key | HAHCNFVGRVWFIP-UHFFFAOYSA-N |
| InChI | InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,18H,3-11H2,1-2H3 |
| Canonical SMILES | CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC |
| Isomeric SMILES | CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC |
| Synonyms |
Cycloxydim [ISO]
Cycloxydim
Focus Ultra
Cycloxidim
Focus
101205-02-1
Cycloxydime
BAS 517H
BAS 517
BAS 51701H
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Thianes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thianes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Thiane - Vinylogous amide - Ketone - Cyclic ketone - Thioether - Dialkylthioether - N-organohydroxylamine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as thianes. These are heterocyclic compounds containing a saturated six-member ring with five carbon atoms and one sulfur atom. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 325.467 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Complexity | 427 |
| Monoisotopic Mass | 325.171 |
| Exact Mass | 325.171 |
| XLogP | 3.7 |
| 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+ | 0.7170 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.5565 |
| P-glycoprotein Substrate | Substrate | 0.7718 |
| P-glycoprotein Inhibitor | Inhibitor | 0.9522 |
| Non-inhibitor | 0.7044 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7363 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8013 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8407 |
| CYP450 2D6 Substrate | Non-substrate | 0.7944 |
| CYP450 3A4 Substrate | Substrate | 0.6231 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6287 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6564 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8367 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5322 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5479 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5485 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5345 |
| Non-inhibitor | 0.6091 | |
| AMES Toxicity | Non AMES toxic | 0.6044 |
| Carcinogens | Non-carcinogens | 0.8361 |
| Fish Toxicity | High FHMT | 0.9800 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9842 |
| Honey Bee Toxicity | High HBT | 0.5434 |
| Biodegradation | Not ready biodegradable | 0.9679 |
| Acute Oral Toxicity | III | 0.6523 |
| Carcinogenicity (Three-class) | Non-required | 0.5470 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1600 | LogS |
| Caco-2 Permeability | 1.1548 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4004 | LD50, mol/kg |
| Fish Toxicity | 1.1912 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4826 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Mulberries (black and white) | 0154060 | European Union | 0.05* | 26/04/2016 | |
| Citrus fruits | 0110000 | European Union | 0.05* | 26/04/2016 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.05* | 26/04/2016 | |
| 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* | 26/04/2016 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.05* | 26/04/2016 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.05* | 26/04/2016 | |
| 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* | 26/04/2016 | |
| Others (2) | 0110990 | European Union | 0.05* | 26/04/2016 | |
| Tree nuts | 0120000 | European Union | 0.05* | 26/04/2016 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.05* | 26/04/2016 | |
| Brazil nuts | 0120020 | European Union | 0.05* | 26/04/2016 | |
| Cashew nuts | 0120030 | European Union | 0.05* | 26/04/2016 | |
| Chestnuts | 0120040 | European Union | 0.05* | 26/04/2016 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.05* | 26/04/2016 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.05* | 26/04/2016 | |
| Macadamias | 0120070 | European Union | 0.05* | 26/04/2016 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.05* | 26/04/2016 | |
| Pistachios | 0120100 | European Union | 0.05* | 26/04/2016 | |
| Walnuts | 0120110 | European Union | 0.05* | 26/04/2016 | |
| Others (2) | 0120990 | European Union | 0.05* | 26/04/2016 |