2,4,5,6(1H,3H)-Pyrimidinetetrone
- 中文别名：四氧嘧啶
- 中文释义：阿脲;四氧嘧啶
- 英文别名：alloxan;
Alloxane;
ALOXAN;
Alloxan;
Mesoxalurea;
Urea,mesoxalyl;
Pyrimidine-2,4,5,6(1H,3H)-tetraone;
yrimidinetetrone;
MESOXALYLUREA;
pyrimidinetetraone
- CAS No.：50-71-5
- 分子式：
C4H2N2O4
- 分子量：142.07
- 精确分子量：214.04400
- PSA：129.26000
- InChI：InChI=1/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)
- 分子结构式：
物化性质
- 外观与性状：
- 白色结晶粉末
- 密度：
- 1.681g/cm3
- 熔点：
- ~245 °C (dec.)
- 沸点：
- 409.5ºC at 760 mmHg
- 闪点：
- 201.4ºC
- 折射率：
- 1.519
- 存储条件/存储方法：
- 库房通风低温干燥,与食品原料分开存放,勿存放于密封罐内
- 稳定性相关：
1.常温下不稳定易燃易爆.
2.口服、吸入或与皮肤接触有害，大量保用穿适当的防护服，戴手套和防护镜和面罩。
- 其它信息：
1. 性状：白色斜方结晶。
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）：256（无水物，分解）
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：易溶于水， 溶于乙醇、丙酮、甲醇、冰乙酸，微溶于氯仿、石油醚、甲苯，不溶于乙醚。
安全信息
- 外观与性状：
- 白色结晶粉末
- 密度：
- 1.681g/cm3
- 熔点：
- ~245 °C (dec.)
- 沸点：
- 409.5ºC at 760 mmHg
- 闪点：
- 201.4ºC
- 折射率：
- 1.519
- 存储条件/存储方法：
- 库房通风低温干燥,与食品原料分开存放,勿存放于密封罐内
- 稳定性相关：
1.常温下不稳定易燃易爆.
2.口服、吸入或与皮肤接触有害，大量保用穿适当的防护服，戴手套和防护镜和面罩。
- 其它信息：
1. 性状：白色斜方结晶。
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）：256（无水物，分解）
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：易溶于水， 溶于乙醇、丙酮、甲醇、冰乙酸，微溶于氯仿、石油醚、甲苯，不溶于乙醚。
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- BA4200000
- CHEMICAL NAME :
- Alloxan
- CAS REGISTRY NUMBER :
- 50-71-5
- LAST UPDATED :
- 199701
- DATA ITEMS CITED :
- 31
- MOLECULAR FORMULA :
- C4-H2-N2-O4
- MOLECULAR WEIGHT :
- 142.08
- WISWESSER LINE NOTATION :
- T6MVMVVVJ
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- Standard Draize test
- ROUTE OF EXPOSURE :
- Administration into the eye
- SPECIES OBSERVED :
- Rodent - rabbit
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 5210 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 - rat
- DOSE/DURATION :
- 181 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 - rat
- DOSE/DURATION :
- 300 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 300 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 400 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 200 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 300 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Rectal
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 180 mg/kg
- TOXIC EFFECTS :
- Gastrointestinal - changes in structure or function of endocrine pancreas Kidney, Ureter, Bladder - proteinuria Endocrine - diabetes mellitus
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Bird - pigeon
- DOSE/DURATION :
- 150 mg/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity) Endocrine - hyperglycemia
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Bird - duck
- DOSE/DURATION :
- 250 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Mammal - domestic
- DOSE/DURATION :
- 200 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 :
- Intraperitoneal
- DOSE :
- 160 mg/kg
- SEX/DURATION :
- female 7 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - Central Nervous System Reproductive - Specific Developmental Abnormalities - eye/ear Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 160 mg/kg
- SEX/DURATION :
- female 7 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Specific Developmental Abnormalities - urogenital system
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 155 mg/kg
- SEX/DURATION :
- female 15-21 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - skin and skin appendages
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- DOSE :
- 80 mg/kg
- SEX/DURATION :
- female 14 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Maternal Effects - parturition Reproductive - Effects on Newborn - stillbirth Reproductive - Effects on Newborn - live birth index (measured after birth)
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- DOSE :
- 400 mg/kg
- SEX/DURATION :
- female 2 day(s) pre-mating
- TOXIC EFFECTS :
- Reproductive - Effects on Newborn - stillbirth Reproductive - Effects on Newborn - viability index (e.g., # alive at day 4 per # born alive)
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intravenous
- DOSE :
- 30 mg/kg
- SEX/DURATION :
- female 1 day(s) pre-mating
- TOXIC EFFECTS :
- Reproductive - Maternal Effects - parturition
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Parenteral
- DOSE :
- 150 mg/kg
- SEX/DURATION :
- female 7 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - Central Nervous System Reproductive - Specific Developmental Abnormalities - eye/ear
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Parenteral
- DOSE :
- 60 mg/kg
- SEX/DURATION :
- lactating female 1 day(s) post-birth
- TOXIC EFFECTS :
- Reproductive - Maternal Effects - postpartum Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 200 mg/kg
- SEX/DURATION :
- female 1 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - Central Nervous System Reproductive - Specific Developmental Abnormalities - eye/ear
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 200 mg/kg
- SEX/DURATION :
- female 8 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Effects on Embryo or Fetus - fetal death Reproductive - Specific Developmental Abnormalities - musculoskeletal system
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- DOSE :
- 200 mg/kg
- SEX/DURATION :
- female 1 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - Central Nervous System Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- DOSE :
- 200 mg/kg
- SEX/DURATION :
- female 1 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Effects on Embryo or Fetus - fetal death Reproductive - Specific Developmental Abnormalities - eye/ear
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intravenous
- DOSE :
- 50 mg/kg
- SEX/DURATION :
- female 1 day(s) pre-mating
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - Central Nervous System Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue) Reproductive - Specific Developmental Abnormalities - musculoskeletal system
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intravenous
- DOSE :
- 50 mg/kg
- SEX/DURATION :
- female 1 day(s) pre-mating
- TOXIC EFFECTS :
- Reproductive - Fertility - litter size (e.g. # fetuses per litter; measured before birth) Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Parenteral
- DOSE :
- 50 mg/kg
- SEX/DURATION :
- female 75 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - endocrine system Reproductive - Specific Developmental Abnormalities - other developmental abnormalities
MUTATION DATA
- TEST SYSTEM :
- Rodent - mouse
- DOSE/DURATION :
- 50 mg/kg
- REFERENCE :
- JOHEA8 Journal of Heredity. (American Genetic Assoc., 818 18th St., NW, Washington, DC 20006) V.5- 1914- Volume(issue)/page/year: 65,345,1974 *** REVIEWS *** TOXICOLOGY REVIEW ARVPAX Annual Review of Pharmacology. (Palo Alto, CA) V.1-15, 1961-75. For publisher information, see ARPTDI. Volume(issue)/page/year: 5,447,1965
- 毒理学数据：
1、急性毒性：口服-大鼠 LD50: 5210 毫克/公斤； 腹腔-小鼠LDL0:300 毫克/公斤；
分子结构与计算化学数据
计算化学数据
1.疏水参数计算参考值（XlogP）:-1
2.氢键供体数量:2
3.氢键受体数量:4
4.可旋转化学键数量:0
5.互变异构体数量:5
6.拓扑分子极性表面积92.3
7.重原子数量:10
8.表面电荷:0
9.复杂度:222
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: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
