| Common Name |
Etrimfos
| Description |
Etrimfos is an Agriclitural insecticideEtrimfos belongs to the family of Alkyl Aryl Ethers. These are organic compounds containing the alkyl aryl ether functional group with formlia R-O-R , where R is an alkyl group and R is an aryl group.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB31783 (Etrimfos)
| Synonyms |
| Value |
Source |
Dimethyl-O-(2-ethyl-4-ethoxy-pyrimidinyl-6)-thionophosphateHMDB
EkametHMDB
Ekamet gHMDB
Ekamet livHMDB
EtrimphosHMDB
O-(6-Ethoxy-2-ethyl-4-pyrimidinyl) O,O-dimethyl phosphorothioate, 9ciHMDB
SatisfarHMDB
Satisfar DP-2HMDB
Satisfar LS 3HMDB
Satisfar LS 5HMDB
SAN 197MeSH
| Chemical Formlia |
C10H17N2O4PS
| Average Molecliar Weight |
292.292
| Monoisotopic Molecliar Weight |
292.064664244
| IUPAC Name |
O-6-ethoxy-2-ethylpyrimidin-4-yl O,O-dimethyl phosphorothioate
| Traditional Name |
O-6-ethoxy-2-ethylpyrimidin-4-yl O,O-dimethyl phosphorothioate
| CAS Registry Number |
38260-54-7
| SMILES |
CCOC1=CC(OP(=S)(OC)OC)=NC(CC)=N1
| InChI Identifier |
InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3
| InChI Key |
FGIWFCGDPUIBEZ-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as pyrimidinyl phosphorothioates. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR)(OR)=S, where R= pyrimidine, R = organyl group , and R” = any atom.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic acids and derivatives
| Sub Class |
Organic thiophosphoric acids and derivatives
| Direct Parent |
Pyrimidinyl phosphorothioates
| Alternative Parents |
Thiophosphate triesters
Alkyl aryl ethers
Pyrimidines and pyrimidine derivatives
Heteroaromatic compounds
Azacyclic compounds
Organopnictogen compounds
Organonitrogen compounds
Hydrocarbon derivatives
| Substituents |
Pyrimidinyl phosphorothioate
Thiophosphate triester
Alkyl aryl ether
Pyrimidine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound
| Molecliar Framework |
Aromatic heteromonocyclic compounds
| External Descriptors |
organic thiophosphate (CHEBI:82124 )
Organophosphorus insecticides (C18985 )
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Liquid
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point-3.35 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.04 mg/mL at 23 °CNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.17 mg/mLALOGPS
logP3.39ALOGPS
logP3.54ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)2.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area62.7 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity73.62 m3·mol-1ChemAxon
Polarizability28.38 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB008456
| KNApSAcK ID |
Not Available
| Chemspider ID |
34830
| KEGG Compound ID |
C18985
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB31783
| Metagene Link |
HMDB31783
| METLIN ID |
Not Available
| PubChem Compound |
37995
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: AC710
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 19946266