Pectenotoxin 2

Base Information

• Chemical Name: Pectenotoxin 2
• CAS No.: 97564-91-5
• Molecular Formula: C47H70 O14
• Molecular Weight: 859.056
• DSSTox Substance ID: DTXSID60893516
• Wikidata: Q81982597
• ChEMBL ID: CHEMBL443608
• Mol file: 97564-91-5.mol

Synonyms:34S-hydroxypectenotoxin-2;pectenotoxin 2;pectenotoxin II

Chemical Property of Pectenotoxin 2

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 177.90000
• Density: 1.3g/cm³
• LogP: 5.25400
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 1
• Exact Mass: 858.47655690
• Heavy Atom Count: 61
• Complexity: 1750

Purity/Quality:

99% ^*data from raw suppliers

PECTENOTOXIN 2 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCOC(C1O)(C2CC3C(O2)C=CC(=CC(CC4(CCC(O4)C56CCC(O5)(CC(O6)C7C(=O)CC(O7)(C(C8CCC9(O8)CCCC(O9)C(C(=O)O3)C)O)C)C)C)C)C)O
• Isomeric SMILES: C[C@@H]1CCO[C@@]([C@@H]1O)([C@@H]2C[C@@H]3[C@H](O2)/C=C/C(=C/[C@@H](C[C@]4(CC[C@@H](O4)[C@]56CC[C@](O5)(C[C@@H](O6)[C@@H]7C(=O)C[C@@](O7)([C@H]([C@@H]8CC[C@]9(O8)CCC[C@H](O9)[C@H](C(=O)O3)C)O)C)C)C)C)/C)O
• Uses: Pectenotoxin-2 belongs to a group of polyether lactone toxins produced by several dinoflagellate species such as Dinophysis fortii and Dinophysis acuta. PTX2. EU regulated marine toxin.