Metabolite Malaoxon
- Name
- Malaoxon
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 2439JYF84Q
- CAS number
- Not Available
- Weight
- Average: 314.292
Monoisotopic: 314.058910164 - Chemical Formula
- C10H19O7PS
- InChI Key
- WSORODGWGUUOBO-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3
- IUPAC Name
- 1,4-diethyl 2-[(dimethoxyphosphoryl)sulfanyl]butanedioate
- SMILES
- CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC
- Reactions
- Malathion Malaoxon
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.4657681 predictedDarkChem Lite v0.1.0 [M-H]- 162.99992 predictedDeepCCS 1.0 (2019) [M+H]+ 180.6679681 predictedDarkChem Lite v0.1.0 [M+H]+ 165.35793 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.0761681 predictedDarkChem Lite v0.1.0 [M+Na]+ 171.45108 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060627
- KEGG Compound
- C07498
- ChemSpider
- 14674
- ChEBI
- 141477
- ChEMBL
- CHEMBL1331476
- Wikipedia
- Malaoxon
- Predicted Properties
Property Value Source Water Solubility 8.14 mg/mL ALOGPS logP 0.79 ALOGPS logP 0.97 Chemaxon logS -1.6 ALOGPS pKa (Strongest Basic) -6.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 88.13 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 70.19 m3·mol-1 Chemaxon Polarizability 29.58 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon