1-ethylchrysene

• ChemBase编号: 168478
• 分子式: C20H16
• 平均质量: 256.34104
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-ethylchrysene
• IUPAC传统名: 1-ethylchrysene
• 别名: D-Homo-18,19-dinorpregnanonaene; 1-Ethylchrysene

登记号

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

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 5.8996663
• LogD (pH = 7.4): 5.8996663
• Log P: 5.8996663
• 摩尔折射率: 85.0508 cm^3
• 极化性: 37.049454 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

详细说明

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.

参考文献

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