Mitorubrin

Base Information

• Chemical Name: Mitorubrin
• CAS No.: 3403-71-2
• Molecular Formula: C21H18O7
• Molecular Weight: 382.3634
• UNII: N5I8GAO703
• DSSTox Substance ID: DTXSID401318351
• Nikkaji Number: J15.083E
• Wikidata: Q27122256
• Metabolomics Workbench ID: 57574
• ChEMBL ID: CHEMBL1823114
• Mol file: 3403-71-2.mol

Synonyms:mitorubrin

Chemical Property of Mitorubrin

Chemical Property:

• Vapor Pressure: 2.92E-17mmHg at 25°C
• Boiling Point: 645.5°Cat760mmHg
• Flash Point: 231.1°C
• PSA: 110.13000
• Density: 1.42g/cm³
• LogP: 2.77400
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 382.10525291
• Heavy Atom Count: 28
• Complexity: 832

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC=CC1=CC2=CC(=O)C(C(=O)C2=CO1)(C)OC(=O)C3=C(C=C(C=C3C)O)O
• Isomeric SMILES: C/C=C/C1=CC2=CC(=O)[C@@](C(=O)C2=CO1)(C)OC(=O)C3=C(C=C(C=C3C)O)O

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