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二氯甲氨蝶呤 基本信息
- 中文名称：
- 二氯甲氨蝶呤
- 中文别名：
- 二氯甲氨蝶呤;
氯甲氨蝶呤
- 英文名称：
- L-Glutamic acid,N-[3,5-dichloro-4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-
- 英文别名：
- (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;
3',5'-Dichloromethotrexate;
3',5'-Dichloroamethopterin;
Dichloroamethopterin;
Methotrexate,dichloro;
DICHLOROMETHOTREXATE;
Amethopterin,3',5'-dichloro
- CAS No.：
- 528-74-5
- 分 子 式：
- C20H20Cl2N8O5
- 分 子 量：
- 523.38
- 精确分子量：
- 522.09300
- PSA：
- 210.54000
- InChI：
- The Key: MCEHFIXEKNKSRW-LBPRGKRZSA-N
- 安全术语：
- Moderately toxic by intraperitoneal and intravenous routes. Questionable carcinogen with experimental tumorigenic data. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and Cl−.
- 分子结构式：
-
- SDS：
- 查看
二氯甲氨蝶呤 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- MA1250000
- CHEMICAL NAME :
- Glutamic acid,
N-(3,5-dichloro-4-(((2,4-diamino-6-pteridinyl)methyl)
methylamino)benzoyl)-
- CAS REGISTRY NUMBER :
- 528-74-5
- BEILSTEIN REFERENCE NO. :
- 0073523
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 9
- MOLECULAR FORMULA :
- C20-H20-Cl2-N8-O5
- MOLECULAR WEIGHT :
- 523.38
- WISWESSER LINE NOTATION :
- T66 BN DN GN JNJ CZ EZ H1N1&R BG FG DVMYVQ2VQ
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 655 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 :
- 1021 mg/kg
- TOXIC EFFECTS :
- Behavioral - excitement
Behavioral - muscle weakness
Behavioral - ataxia
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 75 mg/kg/7W-I
- TOXIC EFFECTS :
- Tumorigenic - equivocal tumorigenic agent by RTECS criteria
Endocrine - tumors
Endocrine - adrenal cortex tumors
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 5850 mg/kg/26W-I
- TOXIC EFFECTS :
- Tumorigenic - equivocal tumorigenic agent by RTECS criteria
Lungs, Thorax, or Respiration - tumors
Endocrine - adrenal cortex tumors
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 500 mg/kg
- SEX/DURATION :
- female 9 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Fertility - post-implantation mortality (e.g. dead and/or
resorbed implants per total number of implants)
Reproductive - Effects on Newborn - live birth index (measured after birth)
Reproductive - Effects on Newborn - viability index (e.g., # alive at day 4
per # born alive)
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 500 mg/kg
- SEX/DURATION :
- female 9 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight
gain)
MUTATION DATA
- TYPE OF TEST :
- Mutation in microorganisms
- TEST SYSTEM :
- Bacteria - Salmonella typhimurium
- DOSE/DURATION :
- 1 mg/plate
- REFERENCE :
- ENMUDM Environmental Mutagenesis. (New York, NY) V.1-9, 1979-87. For
publisher information, see EMMUEG. Volume(issue)/page/year: 5(Suppl
1),3,1983
二氯甲氨蝶呤 分子结构与计算化学数据
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:5
3.氢键受体数量:12
4.可旋转化学键数量:9
5.互变异构体数量:24
6.拓扑分子极性表面积:211
7.重原子数量:35
8.表面电荷:0
9.复杂度:770
10.同位素原子数量:0
11.确定原子立构中心数量:1
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
