化工社化工社 化学情報印刷レポート · 研究参考用
1H-インドール-3-オールスルファート
硫酸1H-インドール-3-イル · 3-インドキシル硫酸 · インドキシル硫酸 · インドキシルスルファート · 硫酸水素1H-インドール-3-イル · 1H-インドール-3-オールスルファート · インジカン(代謝インジカン) · 1H-インドール-3-イルスルファート
識別子と物理属性
| CAS No. | 1336-79-4 |
|---|---|
| 分子式 | C8H7NO4S |
| 平均分子量 | 213.21 g/mol |
| 単同位体質量 | 213.0095787 g/mol |
| SMILES | O=S(=O)(O)Oc1c[nH]c2ccccc12 |
| InChIKey | BXFFHSIDQOFMLE-UHFFFAOYSA-N |
| PubChem CID | 10258 |
| ChEMBL | CHEMBL1233636 |
| ChEBI | CHEBI:43355 |
| DTXSID | DTXSID701043787 |
| 現地名 | 1H-インドール-3-オールスルファート |
化学・物理的性質
| XLogP | 1.3 |
|---|---|
| 極性表面積 | 87.8 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 2 |
| 重原子数 | 14 |
| 形式電荷 | 0 |
| 複雑度 | 297 |
| 医薬品 | Pharmaceuticals -> Listed in ZINC15 |
| Physical Description | Solid |
| Collision Cross Section | 140.6 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]143.3 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]143.4 Ų [M-H]- |
| 密度 | 1.666±0.06 g/cm3(Predicted) |
| pKa（酸解離定数） | -3.63±0.18(Predicted) |
安全性と法規制
| Treatment | Kidney dialysis is usually needed to relieve the symptoms of uremic syndrome until normal kidney function can be restored. |
|---|---|
| 健康影響 | Chronic exposure to uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease. |
| 暴露経路 | Endogenous, Ingestion, Dermal (contact) |
| 毒性の概要 | Uremic toxins such as Indoxyl sulfate are actively transported into the kidneys via organic ion transporters (especially OAT3). Increased levels of uremic toxins can stimulate the production of reactive oxygen species. This seems to be mediated by the direct binding or inhibition by uremic toxins of the enzyme NADPH oxidase (especially NOX4 which is abundant in the kidneys and heart) (A7868). Reactive oxygen species can induce several different DNA methyltransferases (DNMTs) which are involved in the silencing of a protein known as KLOTHO. KLOTHO has been identified as having important roles in anti-aging, mineral metabolism, and vitamin D metabolism. A number of studies have indicated that KLOTHO mRNA and protein levels are reduced during acute or chronic kidney diseases in response to high local levels of reactive oxygen species (A7869). |
| Signs and Symptoms | As a uremic toxin, this compound can cause uremic syndrome. Uremic syndrome may affect any part of the body and can cause nausea, vomiting, loss of appetite, and weight loss. It can also cause changes in mental status, such as confusion, reduced awareness, agitation, psychosis, seizures, and coma. Abnormal bleeding, such as bleeding spontaneously or profusely from a very minor injury can also occur. Heart problems, such as an irregular heartbeat, inflammation in the sac that surrounds the heart (pericarditis), and increased pressure on the heart can be seen in patients with uremic syndrome. Shortness of breath from fluid buildup in the space between the lungs and the chest wall (pleural effusion) can also be present. |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |