(2H11)pentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,8,10,12,14,16,19-decaen-4-ol

• ChemBase编号: 170268
• 分子式: C20H12O
• 平均质量: 268.30868
• 单一同位素质量: 268.088815
• SMILES: c1(ccc2c(c1)c1c3c(c2)ccc2c3c(cc1)ccc2)O
• Canonical SMILES: Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3
• InChI: InChI=1S/C20H12O/c21-16-8-6-14-10-15-5-4-12-2-1-3-13-7-9-17(18(14)11-16)20(15)19(12)13/h1-11,21H
• InChIKey: OBBBXCAFTKLFGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₁₁)pentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1(18),2,4,6,8,10,12,14,16,19-decaen-4-ol
• IUPAC传统名: (^2H₁₁)pentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1(18),2,4,6,8,10,12,14,16,19-decaen-4-ol
• 别名: Benzo[a]pyren-9-ol-d11; 9-Hydroxybenzo[a]pyrene-d11; 9-Hydroxy Benzopyrene-d11

登记号

• PubChem SID: 164226178
• PubChem CID: 71748901

理论计算性质

• Acid pKa: 9.746607
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.9698143
• LogD (pH = 7.4): 4.9679
• Log P: 4.969839
• 摩尔折射率: 85.1537 cm^3
• 极化性: 38.18216 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H829412

A labelled metabolite of Benzopyrene (BaP), a carcinogenic component of tobacco smoke implicated in lung cancer.

参考文献

• DiBiasio, K., et al.: Drug Metab. Dispos.,19, 227 (1991)
• Beach, J., et al.: J. Anal. Toxicol., 24, 670 (1991)
• Borman, S., et al.: Toxicol. Appl. Pharmacol., 167, 191 (1991)
• Tsai-Turton, M., et al.: Biol. Reprod., 77, 442 (1991)