Acequinocyl
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| Common Name | Acequinocyl(F05975) |
| 2D Structure | |
| FRCD ID | F05975 |
| CAS Number | 57960-19-7 |
| PubChem CID | 93315 |
| Formula | C24H32O4 |
| IUPAC Name | (3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate |
| InChI Key | QDRXWCAVUNHOGA-UHFFFAOYSA-N |
| InChI | InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3 |
| Canonical SMILES | CCCCCCCCCCCCC1=C(C(=O)C2=CC=CC=C2C1=O)OC(=O)C |
| Isomeric SMILES | CCCCCCCCCCCCC1=C(C(=O)C2=CC=CC=C2C1=O)OC(=O)C |
| Synonyms |
Acequinocyl
57960-19-7
Acequinocyl [ISO]
2-(Acetyloxy)-3-dodecyl-1,4-naphthalenedione
UNII-MQN165D1MB
3-Dodecyl-2-hydroxy-1,4-naphthoquinone acetate
HSDB 7265
AKD 2023
DPX 3792
INT-3792
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Naphthalenes |
| Subclass | Naphthoquinones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Naphthoquinones |
| Alternative Parents | |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | Naphthoquinone - Aryl ketone - Quinone - Enol ester - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 384.516 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 13 |
| Complexity | 575 |
| Monoisotopic Mass | 384.23 |
| Exact Mass | 384.23 |
| XLogP | 7.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| 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+ | 0.8429 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6884 |
| P-glycoprotein Substrate | Substrate | 0.7336 |
| P-glycoprotein Inhibitor | Inhibitor | 0.8436 |
| Inhibitor | 0.8598 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8134 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7413 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8520 |
| CYP450 2D6 Substrate | Non-substrate | 0.8821 |
| CYP450 3A4 Substrate | Substrate | 0.6277 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6722 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5167 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8296 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6185 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7609 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6997 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8731 |
| Non-inhibitor | 0.6058 | |
| AMES Toxicity | Non AMES toxic | 0.9227 |
| Carcinogens | Non-carcinogens | 0.9282 |
| Fish Toxicity | High FHMT | 0.9994 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9991 |
| Honey Bee Toxicity | High HBT | 0.7984 |
| Biodegradation | Not ready biodegradable | 0.6956 |
| Acute Oral Toxicity | III | 0.3684 |
| Carcinogenicity (Three-class) | Non-required | 0.5961 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.4077 | LogS |
| Caco-2 Permeability | 0.9481 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6884 | LD50, mol/kg |
| Fish Toxicity | -0.8865 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.6863 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Pistachios | 0120100 | European Union | 0.01* | 26/04/2017 | |
| Walnuts | 0120110 | European Union | 0.01* | 26/04/2017 | |
| Others (2) | 0120990 | European Union | 0.01* | 26/04/2017 | |
| Pome fruits | 0130000 | European Union | 0.1 | 26/04/2017 | |
| Apples (Crab apples/wild apples, Tejocotes,) | 0130010 | European Union | 0.1 | 26/04/2017 | |
| Pears (Nashi pears/Oriental pears, Wild pears, Ya pears/Chinese white pears,) | 0130020 | European Union | 0.1 | 26/04/2017 | |
| Quinces (Chinese quinces, Japanese quinces,) | 0130030 | European Union | 0.1 | 26/04/2017 | |
| Medlars | 0130040 | European Union | 0.1 | 26/04/2017 | |
| Loquats/Japanese medlars | 0130050 | European Union | 0.1 | 26/04/2017 | |
| Others (2) | 0130990 | European Union | 0.1 | 26/04/2017 | |
| Apricots (Japanese apricots/Umes, Nectacots,) | 0140010 | European Union | 0.01* | 26/04/2017 | |
| Cherries (sweet) (Black cherries, Capulins, Chokecherries, Cornelian cherries/European corniols, Nanking cherries, Sour cherries/morello cherries,) | 0140020 | European Union | 0.1 | 26/04/2017 | |
| Peaches (Flat peaches/saturn peaches/paraguayas, Nectarines, Other hybrids of Persica vulgaris; syn: Prunus persica, not elsewhere mentioned,) | 0140030 | European Union | 0.04 | 26/04/2017 | |
| Plums (American plums, Beach plums, Cherry plums /myrabolans, Chickasaw plums, Chinese jujubes/red dates/Chinese dates, Damsons/ bullaces, Gages/greengages/Reine Claudes, Japanese plums, Klamath pl... | 0140040 | European Union | 0.02 | 26/04/2017 | |
| Others (2) | 0140990 | European Union | 0.01* | 26/04/2017 | |
| (a) grapes | 0151000 | European Union | 0.3 | 26/04/2017 | |
| Table grapes (Kiwiberries/dwarf kiwi (2), Schisandra berries,) | 0151010 | European Union | 0.3 | 26/04/2017 | |
| Wine grapes (Amur river grapes, Muscadine grapes,) | 0151020 | European Union | 0.3 | 26/04/2017 | |
| (b) strawberries (Musky strawberries, Wild strawberries,) | 0152000 | European Union | 0.01* | 26/04/2017 | |
| (c) cane fruits | 0153000 | European Union | 0.01* | 26/04/2017 |