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117-10-2 分子结构
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1,8-dihydroxy-9,10-dihydroanthracene-9,10-dione

ChemBase编号:4360
分子式:C14H8O4
平均质量:240.21092
单一同位素质量:240.04225874
SMILES和InChIs

SMILES:
O=C1c2c(C(=O)c3c1c(O)ccc3)cccc2O
Canonical SMILES:
Oc1cccc2c1C(=O)c1c(C2=O)cccc1O
InChI:
InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H
InChIKey:
QBPFLULOKWLNNW-UHFFFAOYSA-N

引用这个纪录

CBID:4360 http://www.chembase.cn/molecule-4360.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
1,8-dihydroxy-9,10-dihydroanthracene-9,10-dione
IUPAC传统名
altan
danthron
1,8-dihydroxy-9,10-dihydroanthracene-9,10-dione
商标名
Altan
Antrapurol
Bancon
Chrysazin
Chrysazine
Criasazin
Danivac
Dantron
Diaquone
Dionone
Dorbane
Dorbanex
Dorbantyl
Duolax
Istan
Istin
Istizin
LTAN
Laxanorm
Laxanthreen
Laxipur
Laxipurin
Modane
Neokutin s
Pastomin
Prugol
Regulin
Roydan
Scatron d
Zwitsalax
别名
丹蒽醌
二羟蒽醌
1,8-二羟基蒽醌
Altan
Antrapurol
Chrysazin
Danthrone
Dantron
Diaquone
Dionone
Dorbane
Istin
Istizin
Laxanorm
Laxanthreen
Laxipur
Laxipurin
Modane
NSC 38626
NSC 646568
NSC 7210
Zwitsalax
1,8-dihydroxyanthracene-9,10-dione
Dantron
1,8-Dihydroxyanthra-9,10-quinone
Chrysazine
1,8-Dihydroxyanthraquinone
Danthron
1,8-DIHYDROXYANTHRAQUINONE
CHRYSAZIN PRACTICAL GRADE
1,4,5,8-Tetroxyantraquinone
1,8-Dihydroanthraquinone
1,8-Dihydroxy-9,10-anthracenedione
1,8-Dihydroxy-9,10-anthraquinone
1,8-Dihydroxyanthra-9,10-quinone
1,8-dihydroxyanthracene-9,10-dione
1,8-Dihydroxyanthrachinon
1,8-Dihydroxyanthrachinon [Czech]
1,8-Dihydroxyanthraquinone
Dantrona [inn-spanish]
Dantrone [inn-french]
Dantronum [inn-latin]
DHAQ
Dihydroxyanthraquinone
Dioxyanthrachinonum
Usaf nd-59
Danthron
Danivac
Dantron
CAS号
117-10-2
EC号
204-173-5
MDL号
MFCD00001211
Beilstein号
2054727
默克索引号
142815
PubChem SID
24893346
46509077
160967792
PubChem CID
2950
CHEBI ID
3682
ATC码
A06AG03
A06AB03
CHEMBL
53418
Chemspider ID
2845
DrugBank ID
DB04816
KEGG ID
D07107
美国药典/FDA物质标识码
Z4XE6IBF3V
维基百科标题
Dantron

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 7.890132  质子受体
质子供体 LogD (pH = 5.5) 3.6098228 
LogD (pH = 7.4) 3.483305  Log P 3.6115754 
摩尔折射率 65.1128 cm3 极化性 24.523813 Å3
极化表面积 74.6 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 2.98  LOG S -2.9 
溶解度 3.05e-01 g/l 

分子性质

分子性质

理化性质 安全信息 药理学性质 产品相关信息 生物活性(PubChem)
溶解度
Chloroform expand 查看数据来源
Methanol (Slightly and Sparingly) expand 查看数据来源
外观
Orange powder expand 查看数据来源
Yellow Solid expand 查看数据来源
熔点
191-193 °C(lit.) expand 查看数据来源
191-193°C subl. expand 查看数据来源
193-195°C expand 查看数据来源
保存条件
Refrigerator expand 查看数据来源
Room Temperature (15-30°C) expand 查看数据来源
保存注意事项
IRRITANT expand 查看数据来源
RTECS编号
CB6650000 expand 查看数据来源
欧盟危险性物质标志
有毒(Toxic) 有毒(Toxic) (T) expand 查看数据来源
X expand 查看数据来源
有害性(Harmful) 有害性(Harmful) (Xn) expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
德国WGK号
1 expand 查看数据来源
危险公开号
40 expand 查看数据来源
R:45 expand 查看数据来源
安全公开号
36/37 expand 查看数据来源
S:28-36/37/39-45-53 expand 查看数据来源
TSCA收录
false expand 查看数据来源
expand 查看数据来源
GHS危险品标识
GHS07 expand 查看数据来源
GHS08 expand 查看数据来源
GHS警示词
Warning expand 查看数据来源
GHS危险声明
H319-H351 expand 查看数据来源
H351 expand 查看数据来源
GHS警示性声明
P281-P201-P202-P308+P313-P405-P501A expand 查看数据来源
P281-P305 + P351 + P338 expand 查看数据来源
个人保护装置
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand 查看数据来源
给药途径
Oral, rectal (enema) expand 查看数据来源
生物活性机理
alters electrolyte-secretion expand 查看数据来源
alters water-secretion expand 查看数据来源
Direct action on intestinal mucosa expand 查看数据来源
stimulates myenteric-plexus expand 查看数据来源
纯度
~95% expand 查看数据来源
95% expand 查看数据来源
96% expand 查看数据来源
级别
PRACTICAL expand 查看数据来源
质检报告
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
生物来源
Occurs in roots of Rheum palmatum, leaves and stems of Xyris semifuscata, tissue culture of Cinchona ledgeriana and leaves of Pyrrhalta luteola expand 查看数据来源
应用领域
Laxative expand 查看数据来源
Empirical Formula (Hill Notation)
C14H8O4 expand 查看数据来源

详细说明

详细说明

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals -  02157739 external link
Crystalline
Purity: ~95%
MP Biomedicals -  05204925 external link
MP Biomedicals Rare Chemical collection
DrugBank -  DB04816 external link
Item Information
Drug Groups withdrawn
Description Withdrawn from the Canadian, US, and UK markets in 1998 due to genotoxicity.
External Links
Wikipedia
Sigma Aldrich -  D108103 external link
包装
100, 500 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D108103.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Toronto Research Chemicals -  D450150 external link
Used as a stimulant laxative, though due to its carcinogenic properties, is not widely prescribed.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
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  • Grocholski, T., et al.: Biochem., 49, 934 (2009)
  • Fourches, D., et al.: Chem. Res. Toxicol., 23, 171 (2009)
  • Aldrich Library of FT-IR Spectra, 1st edn., 1985, 2, 87D, (ir)
  • Aldrich Library of NMR Spectra, 2nd edn., 1983, 2, 91B, (nmr)
  • Naylor, C.A. et al., J.A.C.S., 1931, 53, 4112
  • Aoyama, S. et al., Yakugaku Zasshi, 1932, 52, 17
  • Lish, P.M. et al., J. Am. Pharm. Assoc., 1958, 47, 371, (pharmacol)
  • Kido, H. et al., Anal. Chim. Acta, 1960, 23, 116, (ir)
  • Beynon, J.H. et al., Appl. Spectrosc., 1960, 14, 156, (ms)
  • Ruggieri, R., Anal. Chim. Acta, 1961, 25, 145, (use)
  • Prakesh, A., Z. Kristallogr., Kristallgeom., Kristallphys., Kristallchem., 1965, 122, 272, (cryst struct)
  • Fairbairn, J.W. et al., J. Pharm. Pharmacol., 1970, 22, 584, (pharmacol)
  • Idris, K.A. et al., Egypt. J. Chem., 1973, 67, (uv)
  • Morley, J.O. et al., J.C.S. Perkin 2, 1973, 1626, (pmr)
  • Fournier, G. et al., Phytochemistry, 1975, 14, 2099, (isol)
  • Breimer, D.D. et al., Pharmacology, 1976, 14, 30, (metab)
  • Case, M.T. et al., Drug Chem. Toxicol., 1978, 1, 89, (tox)
  • Berger, Y. et al., Org. Magn. Reson., 1978, 11, 375, (cmr)
  • Cameron, A.W. et al., Aust. J. Chem., 1982, 35, 2095, (synth)
  • Howard, D.F. et al., Naturwissenschaften, 1982, 69, 91, (isol)
  • Roman Ceba, M. et al., Mikrochim. Acta, 1983, 2, 85, (detn, Mg)
  • Mueller, K. et al., Arch. Pharm. (Weinheim, Ger.), 1984, 317, 120, (synth)
  • Gattuso, J.M. et al., Drug Saf., 1984, 10, 47, (rev)
  • Khanapure, S.P. et al., J.O.C., 1987, 52, 5685, (deriv, synth, pmr, ir)
  • Negwer, M., Organic-Chemical Drugs and their Synonyms, 6th edn., Akademie-Verlag, 1987, 2970, (synonyms)
  • IARC Monog., 1990, 50, 265, (rev, tox)
  • Grunwell, J.R. et al., J.O.C., 1991, 56, 91, (synth, pmr)
  • Kahr, B. et al., Angew. Chem., Int. Ed., 1992, 31, 1, (tautom)
  • Martindale, The Extra Pharmacopoeia, 31st edn., Pharmaceutical Press, 1996, 1215
  • Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, DMH400
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