9H-Thioxanthen-9-one,1-[[2-(diethylamino)ethyl]amino]-4-(hydroxymethyl)-
- 中文别名：海恩酮
- 中文释义：海恩酮;1-[(2-[二乙基氨基]乙基)氨基]-4-[羟基甲基]-9h-噻吨酮
- 英文别名：hycanthone;
lucanthonemetabolite;
1-(2-diethylaminoethylamino)-4-methylol-thioxanthen-9-one;
1-[(2-[DIETHYLAMINO]ETHYL)AMINO]-4-[HYDROXYMETHYL]-9H-THIOXANTHEN-9-ONE;
ETRENOL;
1-((2-(diethylamino)ethyl)amino)-4-(hydroxymethyl)thioxanthen-9-one;
hycanthon;
Win 249-33;
Etrenol(mesylate);
1-((2-(diethylamino)ethyl)amino)-4-(hydroxymethyl)-9h-thioxanthen-9-on;
HYCANTHONE
- CAS No.：3105-97-3
- 分子式：C20H24N2O2S
- 分子量：356.52
- 精确分子量：356.15600
- PSA：80.81000
- InChI：InChI=1/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3
- 分子结构式：
物化性质
- 密度：
- 1.25g/cm3
- 熔点：
- approx 143ºC
- 沸点：
- 570.5ºC at 760mmHg
- 闪点：
- 298.9ºC
- 折射率：
- 1.658
安全信息
- 密度：
- 1.25g/cm3
- 熔点：
- approx 143ºC
- 沸点：
- 570.5ºC at 760mmHg
- 闪点：
- 298.9ºC
- 折射率：
- 1.658
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- XO1590000
- CHEMICAL NAME :
- 9H-Thioxanthen-9-one, 1-((2-(diethylamino)ethyl)amino)-4-(hydroxymethyl)-
- CAS REGISTRY NUMBER :
- 3105-97-3
- BEILSTEIN REFERENCE NO. :
- 1402722
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 67
- MOLECULAR FORMULA :
- C20-H24-N2-O2-S
- MOLECULAR WEIGHT :
- 356.52
- WISWESSER LINE NOTATION :
- T C666 BS IVJ D1Q GM2N2&2
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 980 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 :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 286 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 - rat
- DOSE/DURATION :
- 75 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 :
- 1120 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 :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 270 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 :
- 70 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 :
- Intramuscular
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 253 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 :
- Intramuscular
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 180 mg/kg/60D-I
- TOXIC EFFECTS :
- Tumorigenic - Carcinogenic by RTECS criteria Liver - other changes Liver - tumors
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Parenteral
- DOSE :
- 50 mg/kg
- SEX/DURATION :
- female 10 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - other developmental abnormalities
- TYPE OF TEST :
- Sex chromosome loss and nondisjunction
- TYPE OF TEST :
- Sex chromosome loss and nondisjunction
- TYPE OF TEST :
- DNA inhibition
- TYPE OF TEST :
- Mutation test systems - not otherwise specified
- TYPE OF TEST :
- Cytogenetic analysis
- TYPE OF TEST :
- Micronucleus test
- TYPE OF TEST :
- Micronucleus test
- TYPE OF TEST :
- Specific locus test
- TYPE OF TEST :
- Specific locus test
- TYPE OF TEST :
- Cytogenetic analysis
- TYPE OF TEST :
- Micronucleus test
- TYPE OF TEST :
- Sister chromatid exchange
- TYPE OF TEST :
- Sister chromatid exchange
- TYPE OF TEST :
- Unscheduled DNA synthesis
MUTATION DATA
- TYPE OF TEST :
- Cytogenetic analysis
- TEST SYSTEM :
- Rodent - rabbit Leukocyte
- DOSE/DURATION :
- 5 mg/L
- REFERENCE :
- MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 55,43,1978 *** REVIEWS *** TOXICOLOGY REVIEW EJBLAB Egyptian Journal of Bilharziasis. (National Information and Documentation Center, Al-Tahrir St., Awqaf P.O. Dokki, Cairo, Egypt) V.1- 1974- Volume(issue)/page/year: 1,181,1974
海关数据
中国海关编码：2932999099
- 概述：
- 2932999099. 其他仅含氧杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
- 申报要素：
- 品名, 成分含量, 用途
- 摘要/Summary：
- 2932999099. other heterocyclic compounds with oxygen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%
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:2
3.氢键受体数量:5
4.可旋转化学键数量:7
5.互变异构体数量:5
6.拓扑分子极性表面积:77.9
7.重原子数量:25
8.表面电荷:0
9.复杂度:443
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: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
