diethyl 3,5,6-trichloropyridin-2-yl phosphate

• ChemBase ID: 164710
• Molecular Formular: C9H11Cl3NO4P
• Molecular Mass: 334.520701
• Monoisotopic Mass: 332.94912751
• SMILES: n1c(c(cc(c1Cl)Cl)Cl)OP(=O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(Oc1nc(Cl)c(cc1Cl)Cl)OCC
• InChI: InChI=1S/C9H11Cl3NO4P/c1-3-15-18(14,16-4-2)17-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
• InChIKey: OTMOUPHCTWPNSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl 3,5,6-trichloropyridin-2-yl phosphate
• IUPAC Traditional name: chloropyrifos oxon
• Synonyms: Phosphoric Acid Diethyl 3,5,6-Trichloro-2-pyridinyl Ester; 6-Trichloro-2-pyridyl Diethyl Phosphate; Chloropyrifos Oxon; Chlorpyrifos-ethyl Oxon; Chlorpyriphoxon; Diethyl 3,5,6-Trichloro-2-pyridyl Phosphate; Dursban Oxygen Analog; Dursbanoxon; Fospirate-ethyl; O,O-Diethyl O-3,5,6-Trichloro-2-pyridyl Phosphate; O-(3,5,6-Trichloro-2-pyridinyl) O,O-Diethyl Phosphate; Chlorpyrifos Oxon

Database IDs

• CAS Number: 5598-15-2
• PubChem SID: 162258845
• PubChem CID: 21804

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.894449
• LogD (pH = 7.4): 3.894449
• Log P: 3.894449
• Molar Refractivity: 71.0059 cm^3
• Polarizability: 28.249884 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C425320

Chlorpyrifos Oxon is a metabolite of Chlorpyrifos (C425300) in human.

REFERENCES

• Atterberry, T., et al.: Toxicol. Appl. Pharmacol., 147, 411 (1997)
• Karanth, S., et al.: Toxicol. Sci., 58, 282 (1997)
• Barter, Z., et al.: Drug Metab. Dispos., 36, 2405 (1997)