Ethirimol
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Basic Info
| Common Name | Ethirimol(F05937) |
| 2D Structure | |
| FRCD ID | F05937 |
| CAS Number | 23947-60-6 |
| PubChem CID | 32152 |
| Formula | C11H19N3O |
| IUPAC Name | 5-butyl-2-(ethylamino)-6-methyl-1H-pyrimidin-4-one |
| InChI Key | BBXXLROWFHWFQY-UHFFFAOYSA-N |
| InChI | InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15) |
| Canonical SMILES | CCCCC1=C(NC(=NC1=O)NCC)C |
| Isomeric SMILES | CCCCC1=C(NC(=NC1=O)NCC)C |
| Synonyms |
Ethirimol
23947-60-6
Ethirimal
Ethrimiol
Milgo
Milgo E
Ethyrimol
MILSTEM
New milstem
Milstem seed dressing
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrimidines and pyrimidine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Hydroxypyrimidines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Hydroxypyrimidine - Hydropyrimidine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 209.293 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| Complexity | 305 |
| Monoisotopic Mass | 209.153 |
| Exact Mass | 209.153 |
| XLogP | 2.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9384 |
| Human Intestinal Absorption | HIA+ | 0.9864 |
| Caco-2 Permeability | Caco2- | 0.5133 |
| P-glycoprotein Substrate | Substrate | 0.5134 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8411 |
| Non-inhibitor | 0.8915 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8034 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6331 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7708 |
| CYP450 2D6 Substrate | Non-substrate | 0.7595 |
| CYP450 3A4 Substrate | Non-substrate | 0.5287 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5939 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7692 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8981 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7293 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9311 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8669 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9262 |
| Non-inhibitor | 0.7439 | |
| AMES Toxicity | Non AMES toxic | 0.7374 |
| Carcinogens | Non-carcinogens | 0.9319 |
| Fish Toxicity | High FHMT | 0.5191 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8608 |
| Honey Bee Toxicity | Low HBT | 0.8157 |
| Biodegradation | Not ready biodegradable | 0.9583 |
| Acute Oral Toxicity | III | 0.6917 |
| Carcinogenicity (Three-class) | Non-required | 0.5418 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9675 | LogS |
| Caco-2 Permeability | 1.0996 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2109 | LD50, mol/kg |
| Fish Toxicity | 1.7811 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2272 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Strawberry (Absinth/common wormwood, Agrimony, Alfalfa/lucerne, Aloe (leaf gel), Alpine ladies mantle, Bearberry, Bilberry/European blueberry/whortleberry, Birch, Bitter orange/sour orange, Blackbe... | 0632010 | European Union | 0.05* | 25/06/2015 | |
| Fruit spices | 0820000 | European Union | 0.05* | 25/06/2015 | |
| Citrus fruits | 0110000 | European Union | 0.05* | 25/06/2015 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.05* | 25/06/2015 | |
| 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* | 25/06/2015 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.05* | 25/06/2015 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.05* | 25/06/2015 | |
| 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* | 25/06/2015 | |
| Others (2) | 0110990 | European Union | 0.05* | 25/06/2015 | |
| Tree nuts | 0120000 | European Union | 0.05* | 25/06/2015 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.05* | 25/06/2015 | |
| Brazil nuts | 0120020 | European Union | 0.05* | 25/06/2015 | |
| Cashew nuts | 0120030 | European Union | 0.05* | 25/06/2015 | |
| Chestnuts | 0120040 | European Union | 0.05* | 25/06/2015 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.05* | 25/06/2015 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.05* | 25/06/2015 | |
| Macadamias | 0120070 | European Union | 0.05* | 25/06/2015 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.05* | 25/06/2015 | |
| Pistachios | 0120100 | European Union | 0.05* | 25/06/2015 | |
| Walnuts | 0120110 | European Union | 0.05* | 25/06/2015 |