Pacific ciguatoxin 1

Base Information

• Chemical Name: Pacific ciguatoxin 1
• CAS No.: 11050-21-8
• Molecular Formula: C₆₀H₈₆O₁₉
• Molecular Weight: 1111.33
• UNII: 2UKQ3B7696
• DSSTox Substance ID: DTXSID3042637
• Nikkaji Number: J1.039.802I,J1.866.175F
• Wikidata: Q4387413
• Mol file: 11050-21-8.mol

Synonyms:Ciguatoxin;Ciguatoxins

Chemical Property of Pacific ciguatoxin 1

Chemical Property:

• Boiling Point: °Cat760mmHg
• PKA: 12.98±0.70(Predicted)
• Flash Point: °C
• PSA: 241.37000
• Density: 1.38g/cm³
• LogP: 2.96640
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 3
• Exact Mass: 1110.57633051
• Heavy Atom Count: 79
• Complexity: 2300

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Biological Agents -> Seafood Toxins
• Canonical SMILES: CC1CC2C(CC3C(O2)C(C(C4C(O3)C(C(C5(O4)CC(CO5)O)C)C)O)C)OC6CC7C(C(CC8C(O7)CC=CCC9C(O8)C=CC2C(O9)C=CC3C(O2)CC2C(O3)C(C3C(O2)CC=CC(O3)C=CC(CO)O)O)O)(OC6C1)C
• Isomeric SMILES: C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@H]4[C@H](O3)[C@H]([C@@H]([C@]5(O4)C[C@@H](CO5)O)C)C)O)C)O[C@H]6C[C@@H]7[C@]([C@@H](C[C@@H]8[C@@H](O7)C/C=C\C[C@@H]9[C@@H](O8)C=C[C@@H]2[C@@H](O9)C=C[C@@H]3[C@@H](O2)C[C@@H]2[C@@H](O3)[C@@H]([C@@H]3[C@@H](O2)CC=C[C@@H](O3)/C=C/[C@@H](CO)O)O)O)(O[C@@H]6C1)C