7246-21-1

• 常用中文名：酪泮酸钠
• 常用英文名：Tyropanic acid
• CAS号：7246-21-1
• 分子式：C₁₅H₁₇I₃NNaO₃
• 分子量：663.00400
• 发布时间：2018-04-07 08:00:00
• 更新时间：2024-01-09 12:48:26
• Tyropanoate sodium, also known as sodium tyropanoate, is a radiocontrast agent used in cholecystography (X-ray diagnosis of gallstones). The molecule contains three heavy iodine atoms which obstruct X-rays to produce a visible image. After injection, it is rapidly excreted into the bile.

名称

• 中文名: 酪泮酸钠
• 英文名: sodium,2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoate
• 英文别名: Bilopac; Bilopaque; Sodium tyropanoate; Lumopaque; Tyropaque; Natrii tyropanoas; Natrium tyropanoat; Tyropanoate sodium

物化性质

• 沸点: 608.7ºC at 760 mmHg
• 分子式: C₁₅H₁₇I₃NNaO₃
• 分子量: 663.00400
• 闪点: 321.9ºC
• 精确质量: 662.82400
• PSA: 69.23000
• LogP: 3.63060
• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:1

  3.氢键受体数量:3

  4.可旋转化学键数量:7

  5.互变异构体数量:3

  6.拓扑分子极性表面积:69.2

  7.重原子数量:23

  8.表面电荷:0

  9.复杂度:400

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:1

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:2

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : MW5100000 CHEMICAL NAME : Hydrocinnamic acid, 3-butyramido-alpha-ethyl-2,4,6-triiodo-, sodium salt CAS REGISTRY NUMBER : 7246-21-1 LAST UPDATED : 199603 DATA ITEMS CITED : 8 MOLECULAR FORMULA : C15-H17-I3-N-O3.Na MOLECULAR WEIGHT : 663.02 WISWESSER LINE NOTATION : OVY2&1R BI DI FI CMV3 &-NA- HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 6500 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: 6,467,1982 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 2850 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: 6,467,1982 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 860 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: 6,467,1982 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 4200 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: 6,467,1982 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 2300 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: 6,467,1982 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 720 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 13,997,1970 ** OTHER MULTIPLE DOSE TOXICITY DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 18 gm/kg/30D-I TOXIC EFFECTS : Liver - fatty liver degeneration REFERENCE : YKYUA6 Yakkyoku. Pharmacy. (Nanzando, 4-1-11, Yushima, Bunkyo-ku, Tokyo, Japan) V.1- 1950- Volume(issue)/page/year: 29,1383,1978 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X5361 No. of Facilities: 19 (estimated) No. of Industries: 1 No. of Occupations: 2 No. of Employees: 446 (estimated) No. of Female Employees: 295 (estimated)