Alloxydim
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Basic Info
| Common Name | Alloxydim(F05744) |
| 2D Structure | |
| FRCD ID | F05744 |
| CAS Number | |
| PubChem CID | 3034433 |
| Formula | C17H25NO5 |
| IUPAC Name | methyl (5Z)-2,2-dimethyl-4,6-dioxo-5-[1-(prop-2-enoxyamino)butylidene]cyclohexane-1-carboxylate |
| InChI Key | CBLVUXPPNHUKDE-QBFSEMIESA-N |
| InChI | InChI=1S/C17H25NO5/c1-6-8-11(18-23-9-7-2)13-12(19)10-17(3,4)14(15(13)20)16(21)22-5/h7,14,18H,2,6,8-10H2,1,3-5H3/b13-11- |
| Canonical SMILES | CCCC(=C1C(=O)CC(C(C1=O)C(=O)OC)(C)C)NOCC=C |
| Isomeric SMILES | CCC/C(=C/1\C(=O)CC(C(C1=O)C(=O)OC)(C)C)/NOCC=C |
| Synonyms |
SCHEMBL54789
Alloxydim
Carbodimedon
Zizalon
Alloxydim [BSI:ISO]
BAS 90210H
EINECS 259-732-6
AC1MHXHV
SCHEMBL54790
SCHEMBL3764546
|
| 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 | Not available |
| Direct Parent | 1,3-dicarbonyl compounds |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | 1,3-dicarbonyl compound - Vinylogous amide - Methyl ester - Cyclic ketone - Ketone - Carboxylic acid ester - N-organohydroxylamine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 323.389 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 8 |
| Complexity | 533 |
| Monoisotopic Mass | 323.173 |
| Exact Mass | 323.173 |
| XLogP | 3.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.5233 |
| Human Intestinal Absorption | HIA+ | 0.9852 |
| Caco-2 Permeability | Caco2- | 0.5352 |
| P-glycoprotein Substrate | Substrate | 0.5376 |
| P-glycoprotein Inhibitor | Inhibitor | 0.8292 |
| Non-inhibitor | 0.9091 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8356 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7051 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8990 |
| CYP450 2D6 Substrate | Non-substrate | 0.8223 |
| CYP450 3A4 Substrate | Substrate | 0.6925 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6812 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7020 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8828 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6287 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6184 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6898 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8470 |
| Non-inhibitor | 0.9302 | |
| AMES Toxicity | Non AMES toxic | 0.5992 |
| Carcinogens | Non-carcinogens | 0.8291 |
| Fish Toxicity | High FHMT | 0.9845 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9920 |
| Honey Bee Toxicity | High HBT | 0.7133 |
| Biodegradation | Not ready biodegradable | 0.7033 |
| Acute Oral Toxicity | III | 0.6354 |
| Carcinogenicity (Three-class) | Non-required | 0.5377 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0807 | LogS |
| Caco-2 Permeability | 1.0892 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5114 | LD50, mol/kg |
| Fish Toxicity | 0.9016 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5884 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Strawberries | Australia | 0. 1mg/kg | |||
| Tomato | Australia | 0. 2mg/kg | |||
| Carrots | Australia | 0. 2mg/kg | |||
| Potato | Australia | 0. 1mg/kg | |||
| Beetroot | Australia | 0. 1mg/kg |