Chromafenozide
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Basic Info
| Common Name | Chromafenozide(F05819) |
| 2D Structure | |
| FRCD ID | F05819 |
| CAS Number | 143807-66-3 |
| PubChem CID | 10157484 |
| Formula | C24H30N2O3 |
| IUPAC Name | N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-3,4-dihydro-2H-chromene-6-carbohydrazide |
| InChI Key | HPNSNYBUADCFDR-UHFFFAOYSA-N |
| InChI | InChI=1S/C24H30N2O3/c1-15-12-16(2)14-18(13-15)23(28)26(24(4,5)6)25-22(27)20-9-10-21-19(17(20)3)8-7-11-29-21/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27) |
| Canonical SMILES | CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C3=C(C=C2)OCCC3)C)C |
| Isomeric SMILES | CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C3=C(C=C2)OCCC3)C)C |
| Synonyms |
UNII-2ODM465D5M
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methylchromane-6-carbohydrazide
chromafenozide
143807-66-3
2ODM465D5M
CHEBI:38450
C24H30N2O3
Chromafenozide [ISO]
Chromafenoside
Matric
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Benzopyrans |
| Subclass | 1-benzopyrans |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1-benzopyrans |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1-benzopyran - Benzoic acid or derivatives - Benzoyl - Xylene - M-xylene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Carboxylic acid hydrazide - Oxacycle - Ether - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 394.515 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 589 |
| Monoisotopic Mass | 394.226 |
| Exact Mass | 394.226 |
| 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+ | 0.9450 |
| Human Intestinal Absorption | HIA+ | 0.9930 |
| Caco-2 Permeability | Caco2+ | 0.5521 |
| P-glycoprotein Substrate | Non-substrate | 0.5451 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6200 |
| Non-inhibitor | 0.5524 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8482 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8430 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7659 |
| CYP450 2D6 Substrate | Non-substrate | 0.7751 |
| CYP450 3A4 Substrate | Substrate | 0.7209 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6456 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5235 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8838 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5262 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7294 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5175 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9705 |
| Non-inhibitor | 0.7997 | |
| AMES Toxicity | Non AMES toxic | 0.6629 |
| Carcinogens | Non-carcinogens | 0.7021 |
| Fish Toxicity | High FHMT | 0.9365 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9516 |
| Honey Bee Toxicity | Low HBT | 0.7952 |
| Biodegradation | Not ready biodegradable | 0.9922 |
| Acute Oral Toxicity | III | 0.6031 |
| Carcinogenicity (Three-class) | Non-required | 0.5976 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6635 | LogS |
| Caco-2 Permeability | 1.4684 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4363 | LD50, mol/kg |
| Fish Toxicity | 0.7626 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5192 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Blueberry | Japan | 1ppm | |||
| Others (2) | 0840990 | European Union | 0.02* | 01/11/2014 | |
| Root and tuber vegetables | 0210000 | European Union | 0.01* | 01/11/2014 | |
| (a) potatoes (Andigena,) | 0211000 | European Union | 0.01* | 01/11/2014 | |
| (b) tropical root and tuber vegetables | 0212000 | European Union | 0.01* | 01/11/2014 | |
| Bud spices | 0850000 | European Union | 0.02* | 01/11/2014 | |
| Star apples/cainitos | 0162050 | European Union | 0.01* | 01/11/2014 | |
| American persimmons/Virginia kaki (Black sapotes, Green sapotes, White sapotes, Yellow sapotes/canistels,) | 0162060 | European Union | 0.01* | 01/11/2014 | |
| Others (2) | 0162990 | European Union | 0.01* | 01/11/2014 | |
| (c) inedible peel, large | 0163000 | European Union | 0.01* | 01/11/2014 | |
| Avocados (Avocados for oil production,) | 0163010 | European Union | 0.01* | 01/11/2014 | |
| Bananas (Cavendishes/grand nains, Cavendishes/grand nains, Cavendishes/grand nains, Dwarf bananas/lady fingers bananas, Plantains, Plantains, Plantains,) | 0163020 | European Union | 0.01* | 01/11/2014 | |
| Mangoes | 0163030 | European Union | 0.01* | 01/11/2014 | |
| Papayas (Akee apples, Feijoas/pineapple guavas, Langsats/lanzones/longkongs, Mangosteens, Naranjillas/lulos, Paw paws, Tamarillos,) | 0163040 | European Union | 0.01* | 01/11/2014 | |
| Granate apples/pomegranates | 0163050 | European Union | 0.01* | 01/11/2014 | |
| Cherimoyas (Elephant apples, Ilamas, Mammey sapotes, Marmeladedos, Pulasans, Rambutans/hairy litchis, Sapodillas, Sweetsops/sugar apples, Wild sweetsops/custard apples,) | 0163060 | European Union | 0.01* | 01/11/2014 | |
| Guavas (Brazilian guavas, Cattley guavas, Costarican guavas, Guayabillos, Parà guavas,) | 0163070 | European Union | 0.01* | 01/11/2014 | |
| Pineapples | 0163080 | European Union | 0.01* | 01/11/2014 | |
| Breadfruits (Jackfruits, Other species of genus Artocarpus, not elsewhere mentioned,) | 0163090 | European Union | 0.01* | 01/11/2014 | |
| Durians | 0163100 | European Union | 0.01* | 01/11/2014 |