溴隐亭; 2-溴-12'-羟基-5'-alpha-异丁基-2'-异丙基麦角胺-3',6',18-三酮

外观与性状：

白色结晶粉末

密度：

1.52 g/cm3

沸点：

891.3ºC at 760 mmHg

闪点：

492.8ºC

折射率：

1.696

蒸汽压：

4.15E-34mmHg at 25°C

存储条件/存储方法：

库房通风干燥低温

其它信息：

1性状：白色结晶性粉末。

2熔点：215-218℃(分解)。

危险类别码：

R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .

安全说明：

S45

危险标志：

Xn,Xi

CHEMICAL IDENTIFICATION

RTECS NUMBER :

KE7625000

CHEMICAL NAME :

Ergotaman-3',6',18-trione, 2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpr opyl)-, (5'-alpha)-

CAS REGISTRY NUMBER :

25614-03-3

LAST UPDATED :

199703

DATA ITEMS CITED :

38

MOLECULAR FORMULA :

C32-H40-Br-N5-O5

MOLECULAR WEIGHT :

654.68

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human - woman

DOSE/DURATION :

6 mg/kg/60D-I

TOXIC EFFECTS :

Sense Organs and Special Senses (Olfaction) - effect, not otherwise specified

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

72 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 - mouse

DOSE/DURATION :

>800 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 :

Unreported

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 :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

>1 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 :

Intravenous

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

12 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 :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

7 gm/kg/2Y-C

TOXIC EFFECTS :

Tumorigenic - Carcinogenic by RTECS criteria Reproductive - Tumorigenic effects - uterine tumors

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

2423 ug/kg

SEX/DURATION :

lactating female 3 week(s) post-birth

TOXIC EFFECTS :

Reproductive - Maternal Effects - other effects

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

1500 ug/kg

SEX/DURATION :

lactating female 9 day(s) post-birth

TOXIC EFFECTS :

Reproductive - Maternal Effects - postpartum

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

1500 ug/kg

SEX/DURATION :

lactating female 15 day(s) post-birth

TOXIC EFFECTS :

Reproductive - Maternal Effects - postpartum

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

1750 ug/kg

SEX/DURATION :

lactating female 21 day(s) post-birth

TOXIC EFFECTS :

Reproductive - Maternal Effects - postpartum

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Unreported

DOSE :

21700 ug/kg

SEX/DURATION :

female 28 week(s) pre-mating female 1-21 day(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - respiratory system

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Unreported

DOSE :

3500 ug/kg

SEX/DURATION :

female 14 day(s) pre-mating female 1-21 day(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - musculoskeletal system

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Unreported

DOSE :

11900 ug/kg

SEX/DURATION :

female 77 day(s) pre-mating female 1-42 day(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - urogenital system

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Unreported

DOSE :

11200 ug/kg

SEX/DURATION :

female 44 day(s) pre-mating female 1-12 day(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Unreported

DOSE :

2800 ug/kg

SEX/DURATION :

female 24-52 day(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - body wall

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

70 mg/kg

SEX/DURATION :

female 13-19 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Newborn - behavioral

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

1950 ug/kg

SEX/DURATION :

female 5-15 day(s) after conception

TOXIC EFFECTS :

Reproductive - Fertility - other measures of fertility

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

5100 ug/kg

SEX/DURATION :

lactating female 3 day(s) post-birth

TOXIC EFFECTS :

Reproductive - Maternal Effects - postpartum

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

17500 ug/kg

SEX/DURATION :

male 35 day(s) pre-mating

TOXIC EFFECTS :

Reproductive - Paternal Effects - spermatogenesis (incl. genetic material, sperm morphology, motility, and count) Reproductive - Paternal Effects - testes, epididymis, sperm duct

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

88 mg/kg

SEX/DURATION :

female 1-22 day(s) after conception

TOXIC EFFECTS :

Reproductive - Fertility - pre-implantation mortality (e.g. reduction in number of implants per female; total number of implants per corpora lutea) Reproductive - Fertility - other measures of fertility

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intramuscular

DOSE :

8125 ug/kg

SEX/DURATION :

female 6-18 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Embryo or Fetus - extra-embryonic structures (e.g., placenta, umbilical cord) Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

84 mg/kg

SEX/DURATION :

lactating female 21 day(s) post-birth

TOXIC EFFECTS :

Reproductive - Effects on Newborn - weaning or lactation index (e.g., # alive at weaning per # alive at day 4) Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

200 mg/kg

SEX/DURATION :

female 50 day(s) pre-mating

TOXIC EFFECTS :

Reproductive - Fertility - female fertility index (e.g. # females pregnant per # sperm positive females; # females pregnant per # females mated)

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

212 mg/kg

SEX/DURATION :

female 32 day(s) pre-mating female 21 day(s) after conception

TOXIC EFFECTS :

Reproductive - Maternal Effects - parturition

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

4 mg/kg

SEX/DURATION :

male 10 day(s) pre-mating

TOXIC EFFECTS :

Reproductive - Paternal Effects - prostate, seminal vesicle, Cowper's gland, accessory glands

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

750 ug/kg

SEX/DURATION :

female 43-48 day(s) after conception

TOXIC EFFECTS :

Reproductive - Fertility - abortion

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intramuscular

DOSE :

600 ug/kg

SEX/DURATION :

female 42-47 day(s) after conception

TOXIC EFFECTS :

Reproductive - Fertility - abortion

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

8 mg/kg

SEX/DURATION :

female 27-30 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 - other effects to embryo

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

400 ug/kg

SEX/DURATION :

male 50 day(s) pre-mating

TOXIC EFFECTS :

Reproductive - Paternal Effects - testes, epididymis, sperm duct

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

3 mg/kg

SEX/DURATION :

male 84 day(s) pre-mating

TOXIC EFFECTS :

Reproductive - Paternal Effects - prostate, seminal vesicle, Cowper's gland, accessory glands Reproductive - Paternal Effects - other effects on male

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intramuscular

DOSE :

75200 ug/kg

SEX/DURATION :

female 42-49 week(s) after conception

TOXIC EFFECTS :

Reproductive - Maternal Effects - parturition Reproductive - Maternal Effects - postpartum

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intramuscular

DOSE :

22400 ug/kg

SEX/DURATION :

female 42-44 week(s) after conception

TOXIC EFFECTS :

Reproductive - Maternal Effects - other effects Endocrine - estrogenic

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intramuscular

DOSE :

1 mg/kg

SEX/DURATION :

female 23 day(s) after conception

TOXIC EFFECTS :

Reproductive - Maternal Effects - parturition Reproductive - Effects on Newborn - viability index (e.g., # alive at day 4 per # born alive)

MUTATION DATA

TEST SYSTEM :

Rodent - rat

DOSE/DURATION :

4 mg/kg

REFERENCE :

CNREA8 Cancer Research. (Public Ledger Building, Suit 816, 6th & Chestnut Sts., Philadelphia, PA 19106) V.1- 1941- Volume(issue)/page/year: 36,2223,1976 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X6252 No. of Facilities: 9 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 339 (estimated) No. of Female Employees: 170 (estimated)

分子结构数据

1、  摩尔折射率：165.35

2、  摩尔体积（cm³/mol）：429.3

3、  等张比容（90.2K）：1257.7

4、  表面张力（dyne/cm）：73.6

5、  极化率（10-24cm3）：65.55

计算化学数据

1.疏水参数计算参考值（XlogP）:3.8

2.氢键供体数量:3

3.氢键受体数量:6

4.可旋转化学键数量:5

5.互变异构体数量:8

6.拓扑分子极性表面积118

7.重原子数量:43

8.表面电荷:0

9.复杂度:1230

10.同位素原子数量:0

11.确定原子立构中心数量:6

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