4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]- (2S,5R,6R)-
- 中文别名：青霉素
- 中文释义：青霉素;(2S,5R,6R)-3,3-二甲基-6-(2-苯乙酰氨基)-7-氧代-4-硫杂-1-氮杂双环[3.2.0]庚烷-2-甲酸;盘尼西林
- 英文别名：benzylpenicillin;
gelacillin;
galofak;
Penicillin G;
benzyl penicillin;
pencilling;
Ursopen;
pradupen;
cosmopen;
abbocillin;
cilloral;
dropcillin;
cilopen
- CAS No.：61-33-6
- 分子式：C16H18N2O4S
- 分子量：334.39
- 精确分子量：334.09900
- PSA：112.01000
- InChI：InChI=1/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12?,14-/m1/s1
- 分子结构式：
物化性质
- 密度：
- 1.42g/cm3
- 沸点：
- 663.3ºC at 760 mmHg
- 闪点：
- 355ºC
- 折射率：
- 1.655
- 存储条件/存储方法：
- 通风低温干燥
安全信息
- 密度：
- 1.42g/cm3
- 沸点：
- 663.3ºC at 760 mmHg
- 闪点：
- 355ºC
- 折射率：
- 1.655
- 存储条件/存储方法：
- 通风低温干燥
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- XH9400000
- CHEMICAL NAME :
- 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6- (2-phenylacetamido)-
- CAS REGISTRY NUMBER :
- 61-33-6
- BEILSTEIN REFERENCE NO. :
- 0044740
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 24
- MOLECULAR FORMULA :
- C16-H18-N2-O4-S
- MOLECULAR WEIGHT :
- 334.42
- WISWESSER LINE NOTATION :
- T45 ANV ESTJ CMV1R& F F GVQ
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Parenteral
- SPECIES OBSERVED :
- Human - child
- DOSE/DURATION :
- 15000 units/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Ear) - changes in cochlear structure or function Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - dyspnea
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 8 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 :
- Unreported
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 9 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 :
- >5 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 - mouse
- DOSE/DURATION :
- 3500 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 :
- 329 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 :
- Intracerebral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 5700 ug/kg
- TOXIC EFFECTS :
- Brain and Coverings - other degenerative changes
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 7800 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 :
- Intracerebral
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 1118 ug/kg
- TOXIC EFFECTS :
- Brain and Coverings - other degenerative changes
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 4940 ug/kg
- TOXIC EFFECTS :
- Brain and Coverings - other degenerative changes
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intracerebral
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 653 ug/kg
- TOXIC EFFECTS :
- Brain and Coverings - other degenerative changes
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Rodent - guinea pig
- DOSE/DURATION :
- 38 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 :
- Oral
- SPECIES OBSERVED :
- Rodent - hamster
- DOSE/DURATION :
- 24 mg/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity) Behavioral - food intake (animal) Gastrointestinal - hypermotility, diarrhea
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - hamster
- DOSE/DURATION :
- 96 mg/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity) Behavioral - food intake (animal) Gastrointestinal - hypermotility, diarrhea
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 104 ku/kg/4D-I
- TOXIC EFFECTS :
- Blood - changes in other cell count (unspecified) Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - dehydrogenases
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intramuscular
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 750 units/kg/5D-I
- TOXIC EFFECTS :
- Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Immunological Including Allergic - decrease in humoral immune response Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - phosphatases
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 2600 mg/kg/65W-I
- TOXIC EFFECTS :
- Tumorigenic - equivocal tumorigenic agent by RTECS criteria Tumorigenic - tumors at site of application
MUTATION DATA
- TYPE OF TEST :
- Mutation test systems - not otherwise specified
- TEST SYSTEM :
- Microorganism - not otherwise specified
- DOSE/DURATION :
- 20 ug/L
- REFERENCE :
- AMACCQ Antimicrobial Agents and Chemotherapy. (American Soc. for Microbiology, 1913 I St., NW, Washington, DC 20006) V.1- 1972- Volume(issue)/page/year: 17,572,1980 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-RUSSIA:STEL 0.1 mg/m3 JAN 1993 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA ***NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X3134 No. of Facilities: 151 (estimated) No. of Industries: 1 No. of Occupations: 5 No. of Employees: 2695 (estimated) No. of Female Employees: 1750 (estimated)
分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：86.34
2、 摩尔体积（cm3/mol）：235.1
3、 等张比容（90.2K）：675.0
4、 表面张力（dyne/cm）：67.8
5、 极化率（10-24cm3）：34.22
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:5
4.可旋转化学键数量:4
5.互变异构体数量:4
6.拓扑分子极性表面积112
7.重原子数量:23
8.表面电荷:0
9.复杂度:530
10.同位素原子数量:0
11.确定原子立构中心数量:3
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
