Triclofos

C₂H₄Cl₃O₄P — CID 5563

About Triclofos

Triclofos (PubChem CID 5563) has the molecular formula C₂H₄Cl₃O₄P and a molecular weight of 229.38 g/mol. Its IUPAC name is 2,2,2-trichloroethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: Triclofos
• PubChem CID: 5563
• Molecular Formula: C₂H₄Cl₃O₄P
• Molecular Weight: 229.38 g/mol
• Exact Mass: 227.89
• IUPAC Name: 2,2,2-trichloroethyl dihydrogen phosphate
• SMILES: O=P(O)(O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C2H4Cl3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)
• InChIKey: YYQRGCZGSFRBAM-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	229.38
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Triclofos?

The IUPAC name of Triclofos (CID 5563) is 2,2,2-trichloroethyl dihydrogen phosphate.

What is the SMILES notation for Triclofos?

The canonical SMILES for Triclofos is O=P(O)(O)OCC(Cl)(Cl)Cl.

What is the InChIKey of Triclofos?

The InChIKey is YYQRGCZGSFRBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4Cl3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8).

What are the key properties of Triclofos?

Triclofos has a molecular weight of 229.38 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Triclofos is sourced from PubChem (CID 5563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5563 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2735 — approved-drug record (CC BY-SA 4.0)

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