6-methylchrysene

• ChemBase ID: 173077
• Molecular Formular: C19H14
• Molecular Mass: 242.31446
• Monoisotopic Mass: 242.10955045
• SMILES: c1ccc2c(c1)c1c(cc2C)c2c(cc1)cccc2
• Canonical SMILES: Cc1cc2c(c3c1cccc3)ccc1c2cccc1
• InChI: InChI=1S/C19H14/c1-13-12-19-16-8-3-2-6-14(16)10-11-18(19)17-9-5-4-7-15(13)17/h2-12H,1H3
• InChIKey: ASVDRLYVNFOSCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylchrysene
• IUPAC Traditional name: 6-methylchrysene
• Synonyms: 6-Methylchrysene; 6-Methyl Chrysene; 6-Methylchrysene

Database IDs

• CAS Number: 1705-85-7
• PubChem SID: 164228987
• PubChem CID: 15564

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.4550977
• LogD (pH = 7.4): 5.4550977
• Log P: 5.4550977
• Molar Refractivity: 80.4498 cm^3
• Polarizability: 35.21629 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - M265140

6-Methylchrysene is one of the methylated chrysenes (MeChry), as an aryl hydrocarbon receptor (AhR) agonist. Methylated chrysenes (MeChry) are important cigarette smoke constituents and 6-MeChry has been listed as possibly carcinogenic to humans.

REFERENCES

• Amin, S. et al.: Cancer Res., 45, 6406 (1985)
• Blaha, L. et al.: Toxicol. Sci., 65, 43 (1985)
• Brack, W. et al.: Environ. Sci. Technol., 37, 3062 (1985)
• Andrysik, Z. et al.: Mutat. Res., 615, 87 (1985)