Altertoxin III

Base Information

• Chemical Name: Altertoxin III
• CAS No.: 105579-74-6
• Molecular Formula: C20H12 O6
• Molecular Weight: 348.31
• DSSTox Substance ID: DTXSID50909615
• Nikkaji Number: J203.799H
• Wikidata: Q26840814
• Metabolomics Workbench ID: 131379
• ChEMBL ID: CHEMBL3338990
• Mol file: 105579-74-6.mol

Synonyms:altertoxin III

Chemical Property of Altertoxin III

Chemical Property:

• Vapor Pressure: 2.52E-17mmHg at 25°C
• Boiling Point: 646.7°Cat760mmHg
• PKA: 8.84±0.20(Predicted)
• Flash Point: 244.4°C
• PSA: 99.66000
• Density: 1.751g/cm³
• LogP: 1.60240
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 348.06338810
• Heavy Atom Count: 26
• Complexity: 661

Purity/Quality:

ALTERTOXIN III 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C2C3=C1C4C5C(O5)C(=O)C6=C(C=CC(=C46)C3C7C(C2=O)O7)O)O
• Isomeric SMILES: C1=CC(=C2C3=C1[C@@H]4[C@@H]5[C@@H](O5)C(=O)C6=C(C=CC(=C46)[C@@H]3[C@@H]7[C@H](C2=O)O7)O)O