Toxin II, cyanobacterium

Base Information

• Chemical Name: Toxin II, cyanobacterium
• CAS No.: 120011-66-7
• Molecular Formula: C48H72 N10 O12
• Molecular Weight: 981.15
• DSSTox Substance ID: DTXSID501016182
• Nikkaji Number: J458.363I
• Wikidata: Q104246662
• Metabolomics Workbench ID: 161206
• Mol file: 120011-66-7.mol

Synonyms:cyclo-Ala-Leu-isoAsp-Arg-Adda-isoGlu-N-Mdha;toxin II, cyanobacterium

Chemical Property of Toxin II, cyanobacterium

Chemical Property:

• Boiling Point: °Cat760mmHg
• PKA: 3.02±0.70(Predicted)
• Flash Point: °C
• PSA: 361.58000
• Density: 1.3g/cm³
• LogP: 3.36630
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 15
• Exact Mass: 980.53311777
• Heavy Atom Count: 70
• Complexity: 1960

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Microcystin
• Canonical SMILES: CC1C(NC(=O)C(NC(=O)CC(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
• Isomeric SMILES: C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C