기본 정보
- CAS
85-36-9- 표준 SMILES
CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I- InChIKey
GNOGSFBXBWBTIG-UHFFFAOYSA-N- 분자식
- C9H6I3NO3
- 평균 분자량
- 556.86 g/mol
- 단동위원소 질량
- 556.7482
개요
Acetrizoic acid is an aminobenzoic acid.
이름 및 식별자
- 우선 이름
- Acetrizoic Acid
- IUPAC
- 3-acetamido-2,4,6-triiodobenzoic acid
- 영어명
- Acetrizoic acid
- 분자식
- C9H6I3NO3
- 분자량
- 556.86
이름 및 동의어
Acetrizoic acid85-36-9Urokonic acidAcetrizoate3-(Acetylamino)-2,4,6-triiodobenzoic acidBenzoic acid, 3-(acetylamino)-2,4,6-triiodo-DTXSID20225493-acetamido-2,4,6-triiodo-benzoic acidNSC-75868124256BQV7MDTXCID002549Acid, Acetrizoic
이름 더 보기
urokonicacidAcetrizoic Acid >Acetrizoic acid USP/EP/BPAcetrizoic acid, 10 mM in DMSOAcetrizoic acid,Inhibitor,inhibit
RefChem:5524413-Acetamido-2,4,6-triiodobenzoic acidOpacaronUrokonAcetrizoesaeureACETRIAZOIC ACID2,4,6-TRIIODO-3-ACETAMIDOBENZOIC ACIDMFCD00016495
데이터베이스 식별자
- CAS
85-36-9- PubChem CID
- 6806
- DTXSID
DTXSID2022549- ChEMBL
CHEMBL1201327- ChEBI
CHEBI:34521- UNII
- 24256BQV7M
- EC Number
- 201-600-7
- Nikkaji
- J4.917D
물성
구조 계산 물성
- XLogP
- 2.6
- 극성 표면적
- 66.4 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 300
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
SolubilitySoluble
물리화학적 성질
- 녹는점
- 280 · 280-280.5 °C (decomp)
- 끓는 점
- 547.1 · 547.1±50.0 °C(Predicted)
- 밀도
- 2.5688 · 2.5688 (estimate)
- 저장 조건
- 2 · 2-8°C(protect from light)
- 용해도
- 알코올에 용해되고 에테르와 물에 약간 용해되며 클로로포름에 매우 약간 용해되고 벤젠에는 거의 용해되지 않습니다.
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 1.13 · 1.13±0.10(Predicted)
- 색상
- 백색분말
- 수용성
- 1.28 g/L · 1.28g/L(25℃)
- NIST
- 3 · 3-Acetamido-2,4,6-triiodobenzoic acid(85-36-9)
화학적 성질
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
Other Safety InformationIMAP assessments - Benzoic acid, 3-(acetylamino)-2,4,6-triiodo-: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- rtecs
- DG0887000
- 독성
- LD50 orl-mus: 20 g/kg FRPSAX 18,33,63
- HS 번호
- 2924.29.7790
- risk_code
- 36/37/38
- safety_code
- 26-36/37/39
화학 및 산업
약리 정보
ATC Code
V - Various
QV - Various
Protein BindingThe radiographic agents such as acetrizoic acid are carried free in plasma in which less than 5% of the injected dose is protein bound.
Mechanism of Action
Iodine, a big component in acetrizoic acid, is an element with a high atomic density. This property causes attenuation of X-rays within the diagnostic energy spectrum. Thus, acetrizoic acid is a water-soluble and reasonably safe iodinated contrast agent that can be intravenously administered for clinical applications.
Biological Half-LifeWhen water-soluble contrast agents, such as acetrizoic acid, are administered, it is reported a half-life of approximate 4 hours.
Metabolism/MetabolitesThe majority of the administered dose of acetrizoic acid remains unchanged.
MeSH Pharmacological ClassificationSubstances used to allow enhanced visualization of tissues.
Absorption, Distribution and Excretion
After intravenous administration, acetrizoic acid gets largely distributed in the extracellular fluid space. Radiographic agents like acetrizoic agents present variations in the plasma concentration depending on the dose and injection rate. After 5 minutes of administration, about 80% of the administered dose will stay outside of the intravascular compartment. There are some exceptions to the diffusion, such as the brain, neural tissue and testes where the tight junctions do not allow extravascularization.
After intravenous administration, acetrizoic acid is mainly excreted unchanged by the kidney. The elimination pathway is handled by a glomerular filtration and concentration by tubular resorption of water. The excreted dose is of about 83% of the administered dose after 3 hours and of about 100% at 24 hours.
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