基本情報
- 標準SMILES
O=S(=O)(O)CCCS(=O)(=O)O- InChIKey
MGNVWUDMMXZUDI-UHFFFAOYSA-N- 分子式
- C3H8O6S2
- 平均分子量
- 204.2 g/mol
- 単同位体質量
- 203.97623032
名称と識別子
- 優先名称
- 1,3-Propanedisulfonic acid
- IUPAC
- propane-1,3-disulfonic acid
- 現地名
- 1,3-プロパンジスルホン酸 (5060%水溶液)
- 英語名
- Eprodisate
- 分子式
- C3H8O6S2
- 分子量
- 204.22
名称と別名
名称をさらに表示
データベース識別子
- CAS
21668-77-9- PubChem CID
- 428573
- DTXSID
DTXSID4048301- ChEMBL
CHEMBL2111092- UNII
- 6QFP76V7S7
- EC Number
- 679-154-1
- Nikkaji
- J534.155H
物性
構造計算による物性
- XLogP
- -1.6
- 極性表面積
- 126 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 6
- 回転可能結合数
- 4
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 254
物理化学的性質
- 融点
- 120 · 120-124 ºC
- 沸点
- 157 °C · 157 °C(Press: 1.4 Torr)
- 比重(密度)
- 1.33 · 1.33
- 屈折率
- 1.422 · 1.4220
- 貯蔵温度
- -20 °C · Store at -20°C
- 溶解性
- 125 mg/mL · DMSO: ≥ 125 mg/mL (612.09 mM)
- 酸解離定数(Pka)
- 1.21 · 1.21±0.50(Predicted)
- 外見
- clear liquid
- 色
- Colorless to Light yellow
- InChI
- InChI=1S/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)
- InChIKey
- MGNVWUDMMXZUDI-UHFFFAOYSA-N
- SMILES
- C(S(O)(=O)=O)CCS(O)(=O)=O
- CAS データベース
- 21668 · 21668-77-9(CAS DataBase Reference)
安全と法規制
GHS分類
GHS Classification
Danger
H302 (88.4%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (88.4%): Harmful in contact with skin [Warning Acute toxicity, dermal];H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H332 (88.4%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;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
安全データ
- wgk
- 3
- ridadr
- 3265
- hs_code
- 2904.10.5000
- risk_code
- 36/37/38-34-20/21/22
- 化審法
- (2)-4184
- hazard_code
- Xi,C
- safety_code
- 26-36-45-36/37/39-27
- hazard_class
- 8
- packing_group
- III
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
- ストレージクラス
- 8A - Combustible corrosive hazardous materials
化学と産業
薬理情報
Mechanism of Action
Decline in renal function associated with Amyloid A (AA) amyloidosis can be slowed by eprodisate (Kiacta), a drug that inhibits the deposit of the complex protein in tissues. AA amyloidosis is a serious, frequently fatal disorder involving deposits of amyloid fibrils in various organs and tissues. It is a complication of many chronic inflammatory disorders, but little is known about its etiology or natural history. Eprodisate delays the progression of AA amyloidosis-associated renal disease.
応用分野
使用Treatment of secondary (AA) amyloidosis.
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