Acetarsol

C₈H₁₀AsNO₅ — CID 1985

About Acetarsol

Acetarsol (PubChem CID 1985) has the molecular formula C₈H₁₀AsNO₅ and a molecular weight of 275.09 g/mol. Its IUPAC name is (3-acetamido-4-hydroxyphenyl)arsonic acid.

Molecular Properties

• Compound Name: Acetarsol
• PubChem CID: 1985
• Molecular Formula: C₈H₁₀AsNO₅
• Molecular Weight: 275.09 g/mol
• Exact Mass: 274.98
• IUPAC Name: (3-acetamido-4-hydroxyphenyl)arsonic acid
• SMILES: CC(=O)Nc1cc([As](=O)(O)O)ccc1O
• InChI: InChI=1S/C8H10AsNO5/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12/h2-4,12H,1H3,(H,10,11)(H2,13,14,15)
• InChIKey: ODFJOVXVLFUVNQ-UHFFFAOYSA-N
• XLogP: -1.09
• TPSA: 106.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	275.09
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Acetarsol?

The IUPAC name of Acetarsol (CID 1985) is (3-acetamido-4-hydroxyphenyl)arsonic acid.

What is the SMILES notation for Acetarsol?

The canonical SMILES for Acetarsol is CC(=O)Nc1cc([As](=O)(O)O)ccc1O.

What is the InChIKey of Acetarsol?

The InChIKey is ODFJOVXVLFUVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10AsNO5/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12/h2-4,12H,1H3,(H,10,11)(H2,13,14,15).

What are the key properties of Acetarsol?

Acetarsol has a molecular weight of 275.09 g/mol, XLogP of -1.09, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Acetarsol is sourced from PubChem (CID 1985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 1985 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 55 — approved-drug record (CC BY-SA 4.0)

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