기본 정보
- 표준 SMILES
O=S(=O)(O)Oc1c[nH]c2ccccc12- InChIKey
BXFFHSIDQOFMLE-UHFFFAOYSA-N- 분자식
- C8H7NO4S
- 평균 분자량
- 213.21 g/mol
- 단동위원소 질량
- 213.0095787
개요
Indoxyl sulfate is an aryl sulfate that is indoxyl in which the hydroxyl hydrogen is substituted by a sulfo group. It has a role as a human metabolite. It is a member of indoles and an aryl sulfate. It is functionally related to an indoxyl. It is a conjugate acid of an indoxyl sulfate(1-).
이름 및 식별자
- 우선 이름
- Indoxyl Sulfate
- IUPAC
- 1H-indol-3-yl hydrogen sulfate
- 현지명
- 인디칸
- 영어명
- Indican
- 분자식
- C8H7NO4S
- 분자량
- 213.21
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
1336-79-4、487-94-5- PubChem CID
- 10258
- DTXSID
DTXSID701043787- ChEMBL
CHEMBL1233636- ChEBI
CHEBI:43355- UNII
- KT0QA88913
- Nikkaji
- J6.028C
물성
구조 계산 물성
- XLogP
- 1.3
- 극성 표면적
- 87.8 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 297
실험 및 물리화학적 성질
Collision Cross Section
140.6 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
143.3 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
143.4 Ų [M-H]-
물리화학적 성질
- 밀도
- 1.666 · 1.666±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- -3.63 · -3.63±0.18(Predicted)
안전 및 규제
독성 정보
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).
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.
화학 및 산업
약리 정보
용도 및 제조
상·하류 제품 정보
상류 원료
공급사6 곳
추가 설명
정의ChEBI: An aryl sulfate that is indoxyl in which the hydroxyl hydrogen is substituted by a sulfo group.
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