Petrichloral

C₁₃H₁₆Cl₁₂O₈ — CID 6519

About Petrichloral

Petrichloral (PubChem CID 6519) has the molecular formula C₁₃H₁₆Cl₁₂O₈ and a molecular weight of 725.70 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[3-(2,2,2-trichloro-1-hydroxyethoxy)-2,2-bis[(2,2,2-trichloro-1-hydroxyethoxy)methyl]propoxy]ethanol.

Molecular Properties

• Compound Name: Petrichloral
• PubChem CID: 6519
• Molecular Formula: C₁₃H₁₆Cl₁₂O₈
• Molecular Weight: 725.70 g/mol
• Exact Mass: 719.71
• IUPAC Name: 2,2,2-trichloro-1-[3-(2,2,2-trichloro-1-hydroxyethoxy)-2,2-bis[(2,2,2-trichloro-1-hydroxyethoxy)methyl]propoxy]ethanol
• SMILES: OC(OCC(COC(O)C(Cl)(Cl)Cl)(COC(O)C(Cl)(Cl)Cl)COC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
• InChI: InChI=1S/C13H16Cl12O8/c14-10(15,16)5(26)30-1-9(2-31-6(27)11(17,18)19,3-32-7(28)12(20,21)22)4-33-8(29)13(23,24)25/h5-8,26-29H,1-4H2
• InChIKey: OKACKALPXHBEMA-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 117.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.70
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Petrichloral?

The IUPAC name of Petrichloral (CID 6519) is 2,2,2-trichloro-1-[3-(2,2,2-trichloro-1-hydroxyethoxy)-2,2-bis[(2,2,2-trichloro-1-hydroxyethoxy)methyl]propoxy]ethanol.

What is the SMILES notation for Petrichloral?

The canonical SMILES for Petrichloral is OC(OCC(COC(O)C(Cl)(Cl)Cl)(COC(O)C(Cl)(Cl)Cl)COC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl.

What is the InChIKey of Petrichloral?

The InChIKey is OKACKALPXHBEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl12O8/c14-10(15,16)5(26)30-1-9(2-31-6(27)11(17,18)19,3-32-7(28)12(20,21)22)4-33-8(29)13(23,24)25/h5-8,26-29H,1-4H2.

What are the key properties of Petrichloral?

Petrichloral has a molecular weight of 725.70 g/mol, XLogP of 4.79, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Petrichloral is sourced from PubChem (CID 6519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6519 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2086 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.