1-ethylchrysene

• ChemBase ID: 168478
• Molecular Formular: C20H16
• Molecular Mass: 256.34104
• Monoisotopic Mass: 256.12520051
• SMILES: c12c(cccc1CC)c1c(cc2)c2c(cc1)cccc2
• Canonical SMILES: CCc1cccc2c1ccc1c2ccc2c1cccc2
• InChI: InChI=1S/C20H16/c1-2-14-7-5-9-18-17(14)12-13-19-16-8-4-3-6-15(16)10-11-20(18)19/h3-13H,2H2,1H3
• InChIKey: TWOSGOLFNJPHJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethylchrysene
• IUPAC Traditional name: 1-ethylchrysene
• Synonyms: D-Homo-18,19-dinorpregnanonaene; 1-Ethylchrysene

Database IDs

• CAS Number: 6705-11-9
• PubChem SID: 162262610
• PubChem CID: 14938999

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.8996663
• LogD (pH = 7.4): 5.8996663
• Log P: 5.8996663
• Molar Refractivity: 85.0508 cm^3
• Polarizability: 37.049454 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - E903475

1-Ethylchrysene is a polycyclic aromatic hydrocarbon (PAH), widespread genotoxic environmental pollutant. 1-Ethylchrysene is used to demonstrate that photoirradiation of PAHs leads to cytotoxicity, DNA damage, and induction of lipid peroxidn.

REFERENCES

• Chen, H.-C. et al.: Int. J. Environ. Res. Pub. Health, 4, 145 (2007)