microcystin RR

Base Information

• Chemical Name: microcystin RR
• CAS No.: 111755-37-4
• Molecular Formula: C14H13ClN4
• Molecular Weight: 1038.21
• European Community (EC) Number: 621-470-9
• UNII: CZ021GH33H
• DSSTox Substance ID: DTXSID40880085
• Nikkaji Number: J401.235F
• Wikidata: Q27275898
• Mol file: 111755-37-4.mol

Synonyms:cyanoginosin LA, 3-arginyl-5-arginine-;cyanoginosin RR;cyanoginosin-RR;microcystin RR

Chemical Property of microcystin RR

Chemical Property:

• Appearance/Colour: white solid
• Refractive Index: 1.618
• Boiling Point: 514.6 °C at 760 mmHg
• PKA: 3.02±0.70(Predicted)
• Flash Point: 265 °C
• PSA: 402.54000
• Density: 1.36 g/cm³
• LogP: 3.33780
• Storage Temp.: −20°C
• Solubility.: ethanol: water (1:1): 50 mg/mL
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 17
• Exact Mass: 1037.56581488
• Heavy Atom Count: 74
• Complexity: 2120

Purity/Quality:

98%,99%, ^*data from raw suppliers

Microcystin-RR ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T,T+,F
• Hazard Codes: T+,T,F
• Statements: 26/27/28-36/37/38-43-39/23/24/25-23/24/25-11
• Safety Statements: 26-36/37/39-45-36/37-16-7

MSDS Files:

SDS file from LookChem

Useful:

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