青霉素

青霉素 基本信息
CAS号 61-33-6 分子式 C16H18N2O4S
分子量 334.39000 精确质量 　334.09900
PSA 　112.01000 LogP 　1.18960
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等价的CAS号：

61-33-6,7005-30-3,30411-69-9,47294-41-7,47294-44-0,70019-71-5
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目录
基本信息 物化性质 安全信息 合成路线 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
61-33-6
3D弹球模型：
立即前往扯扯看
分子式：
C16H18N2O4S
分子量：
334.39000
中文名称：
青霉素
英文名称：
benzylpenicillin
中文别名：
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
精确分子量/精确质量：
334.09900
极性分子表面积/PSA：
112.01000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
EINECS：
200-506-3
BRN：
32041900
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

物化性质展开↓

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

安全信息展开↓

海关代码：
32041900
WGK_Germany：
2
德国有关水污染物质的分类清单
危险类别码：
R42/43
安全说明：
S36/37
RTECS号：
XH9700000
安全标志：
:
危险标志：
Xn

合成路线查看所有的合成路线

  • 1233875-92-7

    1233875-92-7

  • →

    ~73%

  • 61-33-6

    青霉素

  • 103-82-2

    苯乙酸

  • +

  • 551-16-6

    6-氨基青霉烷酸

  • →

    ~60%

  • 61-33-6

    青霉素

  • 551-16-6

    6-氨基青霉烷酸

  • →

    ~44%

  • 61-33-6

    青霉素

毒理性展开↓

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展开↓

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

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