- 中文别名：硝酸异山梨酯
- 中文释义：硝酸异山梨酯;异山梨醇硝酸酯;1,4:3,6-二脱水-D-山梨醇二硝酸酯
- 英文别名：isosorbide dinitrate;
Isosorbide Dinitrate;
[(3S,3aS,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate - cas No.：87-33-2
- 分子式：
C6H8N2O8
- 分子量：236.14
- 精确分子量：236.02800
- PSA：128.56000
- MDL：MFCD00868238
- InChI：InChI=1/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1
- 分子结构式：
物化性质
- 外观与性状：
- 白色结晶粉末
- 密度：
- 1.65g/cm3
- 熔点：
- 700C
- 沸点：
- 365.9ºC at 760 mmHg
- 闪点：
- 186.6ºC
- 折射率：
- 1.537
- 存储条件/存储方法：
- 库房低温通风干燥,防火,与氧化剂分开存放
- 其它信息：
1. 性状：白色结晶性粉末。无嗅
2. 密度（g/mL,25/4℃）：未确定
3. 相对蒸汽密度（g/mL,空气=1）：未确定
4. 熔点（ºC）：70
5. 沸点（ºC,常压）：未确定
6. 沸点（ºC,5.2kPa）：未确定
7. 折射率：未确定
8. 闪点（ºC）：未确定
9. 比旋光度（º）：未确定
10. 自燃点或引燃温度（ºC）：未确定
11. 蒸气压（kPa,25ºC）：未确定
12. 饱和蒸气压（kPa,60ºC）：未确定
13. 燃烧热（KJ/mol）：未确定
14. 临界温度（ºC）：未确定
15. 临界压力（KPa）：未确定
16. 油水（辛醇/水）分配系数的对数值：未确定
17. 爆炸上限（%,V/V）：未确定
18. 爆炸下限（%,V/V）：未确定
19. 溶解性：易溶于氯仿、丙酮，略溶于乙醇，微溶于水
安全信息
- 外观与性状：
- 白色结晶粉末
- 密度：
- 1.65g/cm3
- 熔点：
- 700C
- 沸点：
- 365.9ºC at 760 mmHg
- 闪点：
- 186.6ºC
- 折射率：
- 1.537
- 存储条件/存储方法：
- 库房低温通风干燥,防火,与氧化剂分开存放
- 其它信息：
1. 性状：白色结晶性粉末。无嗅
2. 密度（g/mL,25/4℃）：未确定
3. 相对蒸汽密度（g/mL,空气=1）：未确定
4. 熔点（ºC）：70
5. 沸点（ºC,常压）：未确定
6. 沸点（ºC,5.2kPa）：未确定
7. 折射率：未确定
8. 闪点（ºC）：未确定
9. 比旋光度（º）：未确定
10. 自燃点或引燃温度（ºC）：未确定
11. 蒸气压（kPa,25ºC）：未确定
12. 饱和蒸气压（kPa,60ºC）：未确定
13. 燃烧热（KJ/mol）：未确定
14. 临界温度（ºC）：未确定
15. 临界压力（KPa）：未确定
16. 油水（辛醇/水）分配系数的对数值：未确定
17. 爆炸上限（%,V/V）：未确定
18. 爆炸下限（%,V/V）：未确定
19. 溶解性：易溶于氯仿、丙酮，略溶于乙醇，微溶于水
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- LZ4385000
- CAS REGISTRY NUMBER :
- 87-33-2
- LAST UPDATED :
- 199703
- DATA ITEMS CITED :
- 19
- MOLECULAR FORMULA :
- C6-H8-N2-O8
- MOLECULAR WEIGHT :
- 236.16
- WISWESSER LINE NOTATION :
- T55 BO FOTJ DONW HONW
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- Standard Draize test
- ROUTE OF EXPOSURE :
- Administration onto the skin
- SPECIES OBSERVED :
- Rodent - rabbit
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - woman
- DOSE/DURATION :
- 100 ug/kg
- TOXIC EFFECTS :
- Behavioral - coma Cardiac - pulse rate Cardiac - other changes
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 747 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Administration onto the skin
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- >3 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 670 mg/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - ptosis Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - respiratory depression
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 1237 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold Behavioral - excitement
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- >40 mg/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity) Behavioral - ataxia
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intramuscular
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- >2 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1050 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 720 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1050 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- >40 mg/kg
- TOXIC EFFECTS :
- Behavioral - ataxia Skin and Appendages - hair
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intramuscular
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1080 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- >40 mg/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity) Behavioral - ataxia
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Mammal - species unspecified
- DOSE/DURATION :
- 1109 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intravenous
- DOSE :
- 260 mg/kg
- SEX/DURATION :
- female 6-22 day(s) after conception lactating female 20 day(s) post-birth
- TOXIC EFFECTS :
- Reproductive - Effects on Newborn - live birth index (measured after birth) Reproductive - Effects on Newborn - sex ratio
MUTATION DATA
- TYPE OF TEST :
- Cytogenetic analysis
- TEST SYSTEM :
- Rodent - mouse Mammary gland
- DOSE/DURATION :
- 1 mmol/L/48H (Continuous)
- REFERENCE :
- JTSCDR Journal of Toxicological Sciences. (Japanese Soc. of Toxicological Sciences, 4th Floor, Gakkai Center Bldg., 4-16, Yayoi 2-chome, Bunkyo-ku, Tokyo 113, Japan) V.1- 1976- Volume(issue)/page/year: 5,141,1980 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA ***NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X3175 No. of Facilities: 171 (estimated) No. of Industries: 1 No. of Occupations: 3 No. of Employees: 2416 (estimated) No. of Female Employees: 1332 (estimated)
分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：44.69
2、 摩尔体积（cm3/mol）：142.9
3、 等张比容（90.2K）：402.1
4、 表面张力（dyne/cm）：62.6
5、 极化率（10-24cm3）：17.71
计算化学数据
1.疏水参数计算参考值（XlogP）:无
2.氢键供体数量:0
3.氢键受体数量:8
4.可旋转化学键数量:2
5.互变异构体数量:无
6.拓扑分子极性表面积129
7.重原子数量:16
8.表面电荷:0
9.复杂度:268
10.同位素原子数量:0
11.确定原子立构中心数量:4
12.不确定原子立构中心数量:0
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:1