戊巴比妥
- 中文名称：
- 戊巴比妥
- 中文别名：
- 戊巴比妥;
5-乙基-5-(1-甲基丁基)巴比妥酸;
5-乙基-5-(1-甲基丁基)-2,4,6-(1H,3H,5H)-嘧啶三酮
- 英文名称：
- Pentobarbitone
- 英文别名：
- pentobarbital;
Mebubarbital;
Dorsital;
Rivadorm;
Nembutal;
Ethaminal;
Mebumal;
Neodorm;
Pentobarbitone
- CAS No.：
- 76-74-4
- 分 子 式：
-
C11H18N2O3
- 分 子 量：
- 226.27
- 精确分子量：
- 226.13200
- PSA：
- 75.27000
- MDL：
- MFCD00057561
- EINECS：
- 200-983-8
- InChI：
- InChI=1/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)3
- 风险术语：
- 25-63-39/23/24/25-36/38-23/24/25-11
- SDS：
- 查看
戊巴比妥 物化性质
- 熔点：
- 129.5°C
- 水溶解性：
- 679 mg/L
- 存储条件/存储方法：
- 2-8°C
- 其它信息：
1.熔点（℃）：129.5。
2.溶解度（mg/L）：679。
戊巴比妥 安全信息
- 包装等级：
- III
- 风险类别：
- 6.1(b)
- 海关代码：
- 2933530015
- WGK_Germany：
- 3
德国有关水污染物质的分类清单
- 危险类别码：
- R25:Toxic if swallowed.
R63:Possible risk of harm to the unborn child.
R39/23/24/25:Toxic: danger of very serious irreversible effects through inhalation, in contact with skin and if swallowed .
R36/38:Irritating to eyes and skin .
R23/24/25:Toxic by inha
- 安全说明：
- S7-S16-S36/37-S45-S36/37/39-S22
- RTECS号：
- CQ5775000
- 安全标志：
- S22:不要吸入粉尘。
S45:出现意外或者感到不适，立刻到医生那里寻求帮助（最好带去产品容器标签）。
:
- 危险标志：
- T,F
戊巴比妥 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- CQ5775000
- CHEMICAL NAME :
- Barbituric acid, 5-ethyl-5-(1-methylbutyl)-
- CAS REGISTRY NUMBER :
- 76-74-4
- BEILSTEIN REFERENCE NO. :
- 0087067
- LAST UPDATED :
- 199710
- DATA ITEMS CITED :
- 24
- MOLECULAR FORMULA :
- C11-H18-N2-O3
- MOLECULAR WEIGHT :
- 226.31
- WISWESSER LINE NOTATION :
- T6VMVMV FHJ FY3&1 F2
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human
- DOSE/DURATION :
- 36 mg/kg
- TOXIC EFFECTS :
- Lungs, Thorax, or Respiration - acute pulmonary edema
- REFERENCE :
- CTOXAO Clinical Toxicology. (New York, NY) V.1-18, 1968-81. For publisher
information, see JTCTDW. Volume(issue)/page/year: 10,327,1977
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 125 mg/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity)
- REFERENCE :
- FEPRA7 Federation Proceedings, Federation of American Societies for
Experimental Biology. (Bethesda, MD) V.1-46, 1942-87.
Volume(issue)/page/year: 7,262,1948
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 108 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- PHMGBN Pharmacology: International Journal of Experimental and Clinical
Pharmacology. (S. Karger AG, Postfach CH-4009 Basel, Switzerland) V.1-
1968- Volume(issue)/page/year: 19,182,1979
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 144 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams &
Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10-
Volume(issue)/page/year: 118,139,1956
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 170 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams &
Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10-
Volume(issue)/page/year: 118,139,1956
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 75 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans
Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4-
1898- Volume(issue)/page/year: 181,68,1969
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 65 mg/kg
- TOXIC EFFECTS :
- Lungs, Thorax, or Respiration - other changes
- REFERENCE :
- AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans
Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4-
1898- Volume(issue)/page/year: 141,83,1963
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 50 mg/kg
- TOXIC EFFECTS :
- Lungs, Thorax, or Respiration - other changes
- REFERENCE :
- AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans
Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4-
1898- Volume(issue)/page/year: 141,83,1963
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Mammal - cat
- DOSE/DURATION :
- 72 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- FEPRA7 Federation Proceedings, Federation of American Societies for
Experimental Biology. (Bethesda, MD) V.1-46, 1942-87.
Volume(issue)/page/year: 28,1479,1969
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 175 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams &
Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10-
Volume(issue)/page/year: 44,325,1932
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 65 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams &
Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10-
Volume(issue)/page/year: 44,325,1932
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 33 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams &
Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10-
Volume(issue)/page/year: 96,209,1949
** REPRODUCTIVE DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 32 mg/kg
- SEX/DURATION :
- female 1 day(s) pre-mating
- TOXIC EFFECTS :
- Reproductive - Fertility - other measures of fertility
- REFERENCE :
- ENDOAO Endocrinology (Baltimore). (Williams & Wilkins Co., 428 E. Preston
St., Baltimore, MD 21203) V.1- 1917- Volume(issue)/page/year:
94,1397,1974
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 35 mg/kg
- SEX/DURATION :
- female 1 day(s) pre-mating
- TOXIC EFFECTS :
- Reproductive - Maternal Effects - menstrual cycle changes or disorders
- REFERENCE :
- CRSBAW Comptes Rendus des Seances de la Societe de Biologie et de Ses
Filiales. (SPPIF, B.P.22, F-41353 Vineuil, France) V.1- 1849-
Volume(issue)/page/year: 167,366,1973
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- DOSE :
- 15 mg/kg
- SEX/DURATION :
- female 1 day(s) pre-mating
- TOXIC EFFECTS :
- Reproductive - Fertility - other measures of fertility
- REFERENCE :
- ENDOAO Endocrinology (Baltimore). (Williams & Wilkins Co., 428 E. Preston
St., Baltimore, MD 21203) V.1- 1917- Volume(issue)/page/year:
74,309,1964
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intracerebral
- DOSE :
- 1 mg/kg
- SEX/DURATION :
- female 1 day(s) pre-mating
- TOXIC EFFECTS :
- Reproductive - Fertility - other measures of fertility
- REFERENCE :
- JRPFA4 Journal of Reproduction and Fertility. (Biochemical Soc. Book Depot,
POB 32, Commerce Way, Colchester, Essex CO2 8HP, UK) V.1- 1960-
Volume(issue)/page/year: 42,199,1975
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- DOSE :
- 1200 ug/kg
- SEX/DURATION :
- male 3 day(s) pre-mating
- TOXIC EFFECTS :
- Reproductive - Paternal Effects - testes, epididymis, sperm duct
Reproductive - Paternal Effects - other effects on male
Reproductive - Fertility - mating performance (e.g. # sperm positive females
per # females mated; # copulations per # estrus cycles)
- REFERENCE :
- DEPBA5 Developmental Psychobiology. (John Wiley & Sons, Inc., 605 Third
Ave., New York, NY 10158) V.1- 1968- Volume(issue)/page/year: 12,49,1979
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Parenteral
- DOSE :
- 100 mg/kg
- SEX/DURATION :
- female 1 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Maternal Effects - oogenesis
- REFERENCE :
- TJADAB Teratology, The International Journal of Abnormal Development. (Alan
R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968-
Volume(issue)/page/year: 24(1),19A,1981
*** REVIEWS ***
TOXICOLOGY REVIEW
PHREA7 Physiological Reviews. (American Physiological Soc., 9650 Rockville
Pike, Bethesda, MD 20814) V.1- 1921- Volume(issue)/page/year:
19,472,1939
TOXICOLOGY REVIEW
ADVPA3 Advances in Pharmacology. (New York, NY) V.1-6, 1962-68. For
publisher information, see AVPCAQ. Volume(issue)/page/year: 4,263,1966
TOXICOLOGY REVIEW
FNSCA6 Forensic Science. (Lausanne, Switzerland) V.1-11, 1972-78. For pub
lisher information, see FSINDR. Volume(issue)/page/year: 2,67,1973
*** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA ***
NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA :
NOHS - National Occupational Hazard Survey (1974)
NOHS Hazard Code - 84703
No. of Facilities: 68 (estimated)
No. of Industries: 1
No. of Occupations: 6
No. of Employees: 2770 (estimated)
NOES - National Occupational Exposure Survey (1983)
NOES Hazard Code - 84703
No. of Facilities: 7 (estimated)
No. of Industries: 1
No. of Occupations: 1
No. of Employees: 489 (estimated)
No. of Female Employees: 300 (estimated)
戊巴比妥 分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：57.89
2、 摩尔体积（cm3/mol）：209.1
3、 等张比容（90.2K）：507.3
4、 表面张力（dyne/cm）：34.6
5、 极化率（10-24cm3）：22.95
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:2
3.氢键受体数量:3
4.可旋转化学键数量:4
5.互变异构体数量:5
6.拓扑分子极性表面积75.3
7.重原子数量:16
8.表面电荷:0
9.复杂度:305
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:1
