HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 10258Generated: October 23, 2026
Indoxyl Sulfate
3-Indoxyl sulfate · 1H-Indol-3-ylsulfate · 3-Indoxylsulfuric acid · Indoxyl sulfate (Standard) · Indican(metabolic indican) · Sulfuric acid 1H-indole-3-yl ester · 1H-Indol-3-ol, 3-(hydrogen sulfate) · Indican (metabolic indolyl sulfate)
https://huagongshe.com/en/chemical/10258
Identifiers & Physical Properties
| CAS No. | 1336-79-4 |
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| Molecular formula | C8H7NO4S |
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| Average molar mass | 213.21 g/mol |
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| Monoisotopic mass | 213.0095787 g/mol |
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| SMILES | O=S(=O)(O)Oc1c[nH]c2ccccc12 |
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| InChIKey | BXFFHSIDQOFMLE-UHFFFAOYSA-N |
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| PubChem CID | 10258 |
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| ChEMBL | CHEMBL1233636 |
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| ChEBI | CHEBI:43355 |
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| DTXSID | DTXSID701043787 |
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Chemical & Physical Properties
| XLogP | 1.3 |
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| Topological polar surface area | 87.8 |
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| Hydrogen bond donors | 2 |
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| Hydrogen bond acceptors | 4 |
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| Rotatable bonds | 2 |
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| Heavy atoms | 14 |
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| Formal charge | 0 |
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| Complexity | 297 |
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| Drugs | Pharmaceuticals -> Listed in ZINC15 |
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| Physical Description | Solid |
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| 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]- |
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| Density | 1.666±0.06 g/cm3(Predicted) |
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| pKa (acidity coefficient) | -3.63±0.18(Predicted) |
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| FDA UNII | KT0QA88913 |
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Safety & Regulations
| Treatment | Kidney dialysis is usually needed to relieve the symptoms of uremic syndrome until normal kidney function can be restored. |
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| Health effects | Chronic exposure to uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease. |
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| Exposure routes | Endogenous, Ingestion, Dermal (contact) |
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| Toxicity summary | 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). |
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| 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. |
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| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
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