Ofurace
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Basic Info
| Common Name | Ofurace(F06022) |
| 2D Structure | |
| FRCD ID | F06022 |
| CAS Number | 58810-48-3 |
| PubChem CID | 42850 |
| Formula | C14H16ClNO3 |
| IUPAC Name | 2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide |
| InChI Key | OWDLFBLNMPCXSD-UHFFFAOYSA-N |
| InChI | InChI=1S/C14H16ClNO3/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h3-5,11H,6-8H2,1-2H3 |
| Canonical SMILES | CC1=C(C(=CC=C1)C)N(C2CCOC2=O)C(=O)CCl |
| Isomeric SMILES | CC1=C(C(=CC=C1)C)N(C2CCOC2=O)C(=O)CCl |
| Synonyms |
Ofurace [ANSI:BSI:ISO]
Acetamide, 2-chloro-N-(2,6-dimethylphenyl)-N-(tetrahydro-2-oxo-3-furanyl)-
Ofurace
58810-48-3
Milfuram
Ortho 20615
Chevron 20615
RE 20615
EINECS 261-451-9
BRN 1653655
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Alpha amino acid esters |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alpha-amino acid ester - Anilide - M-xylene - Xylene - Monocyclic benzene moiety - Gamma butyrolactone - Benzenoid - Chloroacetamide - Tetrahydrofuran - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Lactone - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Alkyl chloride - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 281.736 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 351 |
| Monoisotopic Mass | 281.082 |
| Exact Mass | 281.082 |
| XLogP | 2.7 |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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+ | 0.9001 |
| Human Intestinal Absorption | HIA+ | 0.9736 |
| Caco-2 Permeability | Caco2+ | 0.6221 |
| P-glycoprotein Substrate | Non-substrate | 0.8677 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8786 |
| Non-inhibitor | 0.8292 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7814 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7724 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6361 |
| CYP450 2D6 Substrate | Non-substrate | 0.8458 |
| CYP450 3A4 Substrate | Substrate | 0.6104 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6042 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6470 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9239 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7356 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5576 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5517 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9087 |
| Non-inhibitor | 0.9297 | |
| AMES Toxicity | Non AMES toxic | 0.5502 |
| Carcinogens | Non-carcinogens | 0.8255 |
| Fish Toxicity | High FHMT | 0.8455 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9273 |
| Honey Bee Toxicity | Low HBT | 0.8908 |
| Biodegradation | Not ready biodegradable | 0.9492 |
| Acute Oral Toxicity | III | 0.7783 |
| Carcinogenicity (Three-class) | Non-required | 0.6251 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1634 | LogS |
| Caco-2 Permeability | 1.1741 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0664 | LD50, mol/kg |
| Fish Toxicity | 0.7538 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0347 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Tomato | Korea | 2ppm |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| A sensitive and selective method for the determination of selected pesticides in fruit by gas chromatography/mass spectrometry with negative chemical ionization. | J Chromatogr A | 2012 Nov 16 | 23058941 |