CHEMICAL IDENTIFICATION

RTECS NUMBER :

SH6820000

CHEMICAL NAME :

Phenethylamine, N-ethyl-alpha-methyl-m-(trifluoromethyl)-

CAS REGISTRY NUMBER :

458-24-2

LAST UPDATED :

199709

DATA ITEMS CITED :

10

MOLECULAR FORMULA :

C12-H16-F3-N

MOLECULAR WEIGHT :

231.29

WISWESSER LINE NOTATION :

FXFFR C1YM2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human

DOSE/DURATION :

50 mg/kg

TOXIC EFFECTS :

Behavioral - convulsions or effect on seizure threshold Behavioral - muscle contraction or spasticity Cardiac - other changes

REFERENCE :

LANCAO Lancet. (7 Adam St., London WC2N 6AD, UK) V.1- 1823- Volume(issue)/page/year: 2,1306,1969

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human - man

DOSE/DURATION :

4286 ug/kg

TOXIC EFFECTS :

Autonomic Nervous System - sympathomimetic Behavioral - hallucinations, distorted perceptions

REFERENCE :

THERAP Therapie. (Doin, Editeurs, 8, Place de l'Odeon, F-75006 Paris, France) V.1- 1946- Volume(issue)/page/year: 34,205,1979

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

130 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 18,177,1975

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

145 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: 188,271,1970

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

53 mg/kg

TOXIC EFFECTS :

Sense Organs and Special Senses (Eye) - lacrimation Behavioral - rigidity (including catalepsy) Skin and Appendages - hair

REFERENCE :

17XKAB "International Symposium on Amphetamines and Related Compounds, Proceedings, Mario Negri Institute for Pharmacological Research, Milan, 1969," Costa, E., and S. Garattini, eds., New York, Raven Press, 1970 Volume(issue)/page/year: -,75,1970

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Mammal - dog

DOSE/DURATION :

100 mg/kg

TOXIC EFFECTS :

Sense Organs and Special Senses (Eye) - lacrimation Behavioral - rigidity (including catalepsy) Skin and Appendages - hair

REFERENCE :

17XKAB "International Symposium on Amphetamines and Related Compounds, Proceedings, Mario Negri Institute for Pharmacological Research, Milan, 1969," Costa, E., and S. Garattini, eds., New York, Raven Press, 1970 Volume(issue)/page/year: -,75,1970

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Mammal - cat

DOSE/DURATION :

60 mg/kg

TOXIC EFFECTS :

Sense Organs and Special Senses (Eye) - lacrimation Behavioral - rigidity (including catalepsy) Skin and Appendages - hair

REFERENCE :

17XKAB "International Symposium on Amphetamines and Related Compounds, Proceedings, Mario Negri Institute for Pharmacological Research, Milan, 1969," Costa, E., and S. Garattini, eds., New York, Raven Press, 1970 Volume(issue)/page/year: -,75,1970

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

50 mg/kg

TOXIC EFFECTS :

Sense Organs and Special Senses (Eye) - lacrimation Behavioral - rigidity (including catalepsy) Skin and Appendages - hair

REFERENCE :

17XKAB "International Symposium on Amphetamines and Related Compounds, Proceedings, Mario Negri Institute for Pharmacological Research, Milan, 1969," Costa, E., and S. Garattini, eds., New York, Raven Press, 1970 Volume(issue)/page/year: -,75,1970 ** REPRODUCTIVE DATA **

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

280 mg/kg

SEX/DURATION :

female 7-20 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Newborn - behavioral

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: 17,39A,1978 *** REVIEWS *** TOXICOLOGY REVIEW PHJOAV Pharmaceutical Journal. (Pharmaceutical Soc. of Great Britain, 1 Lambeth High St., London, SE1 7JN, UK) V.131- 1933- Volume(issue)/page/year: 213,159,1974

毒理学数据：

1、急性毒性：人经口TDLo：50 mg/kg，惊厥或癫痫，肌肉收缩或心脏痉挛-其他变化；

人经口TDLo：4286ug/kg，出现幻觉及扭曲的观念；

大鼠经口LD50：130mg/kg，除致死剂量外无详细说明；

小鼠经口LD50：145mg/kg，除致死剂量外无详细说明；

小鼠经腹腔LD50：53mg/kg，眼睛流泪，皮肤僵化及头发钢化；

狗经口LD50：100mg/kg，眼睛流泪，皮肤僵化及头发钢化；

猫经口LD50：60mg/kg，眼睛流泪，皮肤僵化及头发钢化；

兔子经口LD50：50mg/kg，眼睛流泪，皮肤僵化及头发钢化；

2、生殖毒性：大鼠DOSE经口TDLo：雌性怀孕7-20天后：280mg/kgSEX/DURATION，对新生儿行为产生影响。

生态数据：

该物质对环境可能有危害，对水体应给予特别注意。

分子结构数据

1、   摩尔折射率：58.23

2、   摩尔体积（cm³/mol）：214.4

3、   等张比容（90.2K）：485.7

4、   表面张力（dyne/cm）：26.3

5、   极化率（10^-24cm³）：23.08

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:1

3.氢键受体数量:4

4.可旋转化学键数量:4

5.互变异构体数量:无

6.拓扑分子极性表面积12

7.重原子数量:16

8.表面电荷:0

9.复杂度:203

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