4-Hydroxyochratoxin A

Base Information

• Chemical Name: 4-Hydroxyochratoxin A
• CAS No.: 35299-87-7
• Molecular Formula: C20H18 Cl N O7
• Molecular Weight: 419.81
• UNII: O73WZV6DIP
• DSSTox Substance ID: DTXSID60956731
• Nikkaji Number: J409.315A
• Wikidata: Q27285429
• Mol file: 35299-87-7.mol

Synonyms:4-hydroxyochratoxin A;4-hydroxyochratoxin A, (3R-trans)-isomer

Chemical Property of 4-Hydroxyochratoxin A

Chemical Property:

• Vapor Pressure: 3.28E-17mmHg at 25°C
• Boiling Point: 639.1°Cat760mmHg
• Flash Point: 340.3°C
• PSA: 133.16000
• Density: 1.498g/cm³
• LogP: 2.45450
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 419.0771796
• Heavy Atom Count: 29
• Complexity: 638

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1C(C2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)Cl)O
• Isomeric SMILES: C[C@@H]1[C@@H](C2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)Cl)O
• Uses: 4(R)-Hydroxyochratoxin A is a renal carcinogen in rats. It has been found as a metabolite in humans as well. A genotoxic derivative metabolized by human and rat enzymes.