Carbetamide
(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 | Carbetamide(F05987) |
| 2D Structure | |
| FRCD ID | F05987 |
| CAS Number | 16118-45-9 |
| PubChem CID | 27689 |
| Formula | C12H16N2O3 |
| IUPAC Name | [1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate |
| InChI Key | AMRQXHFXNZFDCH-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16) |
| Canonical SMILES | CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1 |
| Isomeric SMILES | CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1 |
| Synonyms |
D-N-Ethyllactamide carbanilate (ester)
CARBETAMIDE
Carbethamide
Carbetamex
Legurame
Legurame PM
D-N-Ethyllactamide carbanilate
D-N-Ethylacetamide carbanilate
16118-45-9
Carbetamid
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylcarbamic acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylcarbamic acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylcarbamic acid ester - Carbamic acid ester - Secondary carboxylic acid amide - Carbonic acid derivative - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 236.271 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 263 |
| Monoisotopic Mass | 236.116 |
| Exact Mass | 236.116 |
| XLogP | 1.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.9752 |
| Human Intestinal Absorption | HIA+ | 0.9952 |
| Caco-2 Permeability | Caco2+ | 0.5151 |
| P-glycoprotein Substrate | Non-substrate | 0.6878 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6853 |
| Inhibitor | 0.7447 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9495 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8376 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8437 |
| CYP450 2D6 Substrate | Non-substrate | 0.7746 |
| CYP450 3A4 Substrate | Non-substrate | 0.6274 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5218 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7539 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9157 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6659 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8739 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5690 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9879 |
| Non-inhibitor | 0.8889 | |
| AMES Toxicity | Non AMES toxic | 0.5058 |
| Carcinogens | Non-carcinogens | 0.6078 |
| Fish Toxicity | High FHMT | 0.5717 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8440 |
| Honey Bee Toxicity | Low HBT | 0.7364 |
| Biodegradation | Not ready biodegradable | 0.7459 |
| Acute Oral Toxicity | IV | 0.6313 |
| Carcinogenicity (Three-class) | Non-required | 0.6464 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8925 | LogS |
| Caco-2 Permeability | 1.0307 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3632 | LD50, mol/kg |
| Fish Toxicity | 1.7212 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2297 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Citrus fruits | 0110000 | European Union | 0.01* | 23/08/2017 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 23/08/2017 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.01* | 23/08/2017 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 23/08/2017 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 23/08/2017 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.01* | 23/08/2017 | |
| Others (2) | 0110990 | European Union | 0.01* | 23/08/2017 | |
| Tree nuts | 0120000 | European Union | 0.02* | 23/08/2017 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.02* | 23/08/2017 | |
| Brazil nuts | 0120020 | European Union | 0.02* | 23/08/2017 | |
| Cashew nuts | 0120030 | European Union | 0.02* | 23/08/2017 | |
| Chestnuts | 0120040 | European Union | 0.02* | 23/08/2017 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.02* | 23/08/2017 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.02* | 23/08/2017 | |
| Macadamias | 0120070 | European Union | 0.02* | 23/08/2017 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.02* | 23/08/2017 | |
| Pistachios | 0120100 | European Union | 0.02* | 23/08/2017 | |
| Walnuts | 0120110 | European Union | 0.02* | 23/08/2017 | |
| Others (2) | 0120990 | European Union | 0.02* | 23/08/2017 | |
| Pome fruits | 0130000 | European Union | 0.01* | 23/08/2017 |