Metabolite Fenthion oxon
- Name
- Fenthion oxon
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 262.26
Monoisotopic: 262.042867135 - Chemical Formula
- C10H15O4PS
- InChI Key
- ZNRZGJAHNMGWQN-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H15O4PS/c1-8-7-9(5-6-10(8)16-4)14-15(11,12-2)13-3/h5-7H,1-4H3
- IUPAC Name
- dimethyl 3-methyl-4-(methylsulfanyl)phenyl phosphate
- SMILES
- COP(=O)(OC)OC1=CC=C(SC)C(C)=C1
- Reactions
- Fenthion Fenthion oxon
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 167.6084965 predictedDarkChem Lite v0.1.0 [M-H]- 153.68086 predictedDeepCCS 1.0 (2019) [M+H]+ 169.5737965 predictedDarkChem Lite v0.1.0 [M+H]+ 156.03888 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.4458965 predictedDarkChem Lite v0.1.0 [M+Na]+ 162.13216 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 21567
- ZINC
- ZINC000002033887
- Predicted Properties
Property Value Source Water Solubility 2.04 mg/mL ALOGPS logP 2.18 ALOGPS logP 2.91 Chemaxon logS -2.1 ALOGPS pKa (Strongest Basic) -9.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 44.76 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 65.68 m3·mol-1 Chemaxon Polarizability 24.75 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon