基本情報
- 標準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
- 単同位体質量
- 246.06519962
名称と識別子
- 優先名称
- Doxifluridine
- IUPAC
- 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
名称と別名
名称をさらに表示
データベース識別子
- CAS
3094-09-5- PubChem CID
- 18343
- DTXSID
DTXSID2022967- ChEMBL
CHEMBL1130- ChEBI
CHEBI:31521- UNII
- V1JK16Y2JP
- EC Number
- 221-440-1
- Nikkaji
- J7.679A
物性
構造計算による物性
- XLogP
- -1.7
- 極性表面積
- 99.1 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 6
- 回転可能結合数
- 1
- 重原子数
- 17
- 形式電荷
- 0
- 複雑度
- 399
実験および物理化学的性質
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]
安全と法規制
GHS分類
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.
危険有害性情報
毒性情報
Drug Induced Liver Injury
Drug-Induced Liver Injury Severity and Toxicity (DILIst)
Doxifluridine
DILI Positive
DOI:10.1016/j.drudis.2019.09.022
化学と産業
薬理情報
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.
関連反応
関連ノート
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