uspto-grants-1990_10 · 10.6084/m9.figshare.5104873.v1 · US04966891
查看IDENTITY
结构与身份
- 标准SMILES
- C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
- InChIKey
- ZWAOHEXOSAUJHY-ZIYNGMLESA-N
- 分子式
- C9H11FN2O5
- 平均分子量
- 246.19 g/mol
- 单同位素质量
- 246.06519962
COMPUTED
结构计算性质
- XLogP
- -1.7
- 极性表面积
- 99.1 Ų
- 氢键供体
- 3
- 氢键受体
- 6
- 可旋转键
- 1
- 重原子
- 17
- 形式电荷
- 0
- 复杂度
- 399
PROPERTIES
实验与物化性质
Solubility
>36.9 [ug/mL] (The mean of the results at pH 7.4)
Collision Cross Section
150.41 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards];145.68 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards];158.54 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards];155.55 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
GHS
GHS分类
GHS Classification
This chemical does not meet GHS hazard criteria for 16.7% (1 of 6) of reports.
Danger
H226 (16.7%): Flammable liquid and vapor [Warning Flammable liquids];H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation];H317 (33.3%): May cause an allergic skin reaction [Warning Sensitization, Skin];H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (16.7%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (16.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H340 (16.7%): May cause genetic defects [Danger Germ cell mutagenicity];H350 (16.7%): May cause cancer [Danger Carcinogenicity];H351 (16.7%): Suspected of causing cancer [Warning Carcinogenicity];H360 (33.3%): May damage fertility or the unborn child [Danger Reproductive toxicity];H411 (16.7%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P203, P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P318, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 6 reports by companies.;There are 5 notifications provided by 5 of 6 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
HAZARDS
危害信息
Hazard Classes and Categories
Flam. Liq. 3 (16.7%);Skin Irrit. 2 (33.3%);Skin Sens. 1 (33.3%);Eye Irrit. 2 (33.3%);Acute Tox. 4 (16.7%);STOT SE 3 (16.7%);Muta. 1B (16.7%);Carc. 1B (16.7%);Carc. 2 (16.7%);Repr. 1B (33.3%);Aquatic Chronic 2 (16.7%)
TOXICITY
毒理信息
Drug Induced Liver Injury
Drug-Induced Liver Injury Severity and Toxicity (DILIst)
Doxifluridine
DILI Positive
DOI:10.1016/j.drudis.2019.09.022
PHARMACOLOGY
药理信息
MeSH Pharmacological Classification
Antimetabolites that are useful in cancer chemotherapy.
Agents that suppress immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-CELLS or by inhibiting the activation of HELPER CELLS. While immunosuppression has been brought about in the past primarily to prevent rejection of transplanted organs, new applications involving mediation of the effects of INTERLEUKINS and other CYTOKINES are emerging.
Agents that are used to stimulate appetite. These drugs are frequently used to treat anorexia associated with cancer and AIDS.
Tissue Locations
Kidney;Liver
Cellular Locations
Cytoplasm
Metabolite Pathways
Capecitabine Action Pathway;Capecitabine Metabolism Pathway
ALIASES
名称与别名
REACTIONS
参与反应
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