Mecarbam
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Basic Info
| Common Name | Mecarbam(F06170) |
| 2D Structure | |
| FRCD ID | F06170 |
| CAS Number | 2595-54-2 |
| PubChem CID | 17434 |
| Formula | C10H20NO5PS2 |
| IUPAC Name | ethyl N-(2-diethoxyphosphinothioylsulfanylacetyl)-N-methylcarbamate |
| InChI Key | KLGMSAOQDHLCOS-UHFFFAOYSA-N |
| InChI | InChI=1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3 |
| Canonical SMILES | CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC |
| Isomeric SMILES | CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC |
| Synonyms |
Mecarbame
MECARBAM
Marfotoks
Mercarbam
Criotox
Murfotox
Murphotox
Pestan
AFOS
2595-54-2
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic acids and derivatives |
| Class | Organic dithiophosphoric acids and derivatives |
| Subclass | Dithiophosphate O-esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dithiophosphate O-esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dithiophosphate s-ester - Dithiophosphate o-ester - Dicarboximide - Carbamic acid ester - Carbonic acid derivative - Sulfenyl compound - Organothiophosphorus compound - Carboxylic acid derivative - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dithiophosphate o-esters. These are o-ester derivatives of dithiophosphates, with the general structure RSP(O)(O)=S (R = organyl group). |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 329.366 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 9 |
| Complexity | 343 |
| Monoisotopic Mass | 329.052 |
| Exact Mass | 329.052 |
| XLogP | 2.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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+ | 0.9750 |
| Human Intestinal Absorption | HIA+ | 0.8162 |
| Caco-2 Permeability | Caco2- | 0.5510 |
| P-glycoprotein Substrate | Non-substrate | 0.8628 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7410 |
| Non-inhibitor | 0.9608 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9222 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5364 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7736 |
| CYP450 2D6 Substrate | Non-substrate | 0.8324 |
| CYP450 3A4 Substrate | Non-substrate | 0.5316 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7429 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7025 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8953 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6043 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6018 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8506 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9888 |
| Non-inhibitor | 0.9230 | |
| AMES Toxicity | Non AMES toxic | 0.7737 |
| Carcinogens | Carcinogens | 0.5096 |
| Fish Toxicity | High FHMT | 0.7843 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6445 |
| Honey Bee Toxicity | High HBT | 0.8567 |
| Biodegradation | Not ready biodegradable | 0.7940 |
| Acute Oral Toxicity | I | 0.7792 |
| Carcinogenicity (Three-class) | Non-required | 0.6619 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4573 | LogS |
| Caco-2 Permeability | 0.5270 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.9951 | LD50, mol/kg |
| Fish Toxicity | 1.5101 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2006 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Okra | Japan | 0.05ppm | |||
| Other Cereals Do Not Include Rice | Britain | 0.05mg/kg | |||
| Sesame Seed | Britain | 0.05mg/kg | |||
| Wild Berries & Wild Fruit | Britain | 0.05mg/kg | |||
| Bamboo Shoots | Japan | 0.05ppm | |||
| Lettuce(Including Cos Lettuce And Leaf Lettuce) | Japan | 0.05ppm | |||
| Juniper berry | 0820050 | European Union | 0.05* | 30/12/2015 | |
| FRUITS, FRESH or FROZEN; TREE NUTS | 0100000 | European Union | 0.01* | 30/12/2015 | |
| Citrus fruits | 0110000 | European Union | 0.01* | 30/12/2015 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 30/12/2015 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.01* | 30/12/2015 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 30/12/2015 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 30/12/2015 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.01* | 30/12/2015 | |
| Others (2) | 0110990 | European Union | 0.01* | 30/12/2015 | |
| Tree nuts | 0120000 | European Union | 0.01* | 30/12/2015 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.01* | 30/12/2015 | |
| Brazil nuts | 0120020 | European Union | 0.01* | 30/12/2015 | |
| Cashew nuts | 0120030 | European Union | 0.01* | 30/12/2015 | |
| Chestnuts | 0120040 | European Union | 0.01* | 30/12/2015 |