기본 정보
- 표준 SMILES
C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C- InChIKey
IMONTRJLAWHYGT-ZCPXKWAGSA-N- 분자식
- C22H28O3
- 평균 분자량
- 340.5 g/mol
- 단동위원소 질량
- 340.20384476
개요
Norethisterone Acetate (Norethindrone Acetate) can cause developmental toxicity according to state or federal government labeling requirements.
이름 및 식별자
- 우선 이름
- Norethisterone Acetate
- IUPAC
- [(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
- 현지명
- 노르에틴드론 아세트산
- 영어명
- 19-Norethindrone acetate
- 분자식
- C22H28O3
- 분자량
- 340.46
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
51-98-9- PubChem CID
- 5832
- DTXSID
DTXSID4023381- ChEMBL
CHEMBL1201146- ChEBI
CHEBI:7628- UNII
- 9S44LIC7OJ
- EC Number
- 200-132-0
- Nikkaji
- J1.910K
물성
구조 계산 물성
- XLogP
- 3.5
- 극성 표면적
- 43.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 695
실험 및 물리화학적 성질
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Pharmaceuticals
물리화학적 성질
- 녹는점
- 161 · 161-162°
- 끓는 점
- 416.25 °C · 416.25°C (rough estimate)
- 밀도
- 1.1236 · 1.1236 (rough estimate)
- 굴절률
- -34 ° · -34 ° (C=1, Dioxane)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 물에 거의 녹지 않으며 염화메틸렌에 잘 녹고 알코올에 녹습니다.
- 물리적 상태
- Solid
- 색상
- 2 CO/헥산의 · Me2CO/헥산의 결정
- 수용성
- 3.162 mg/L · 3.162mg/L(10℃)
- Merck
- 14 · 14,6697
- 주요 응용
- 소분자 약용
- InChI
- InChI=1/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/s3
- InChIKey
- IMONTRJLAWHYGT-ZCPXKWAGSA-N
- SMILES
- C[C@]12CC[C@]3([H])[C@@]4([H])CCC(=O)C=C4CC[C@@]3([H])[C@]1([H])CC[C@]2(C#C)OC(=O)C |&1:1,4,6,16,18,22,r|
- NIST
- Norethindrone acetate(51-98-9)
화학적 성질
White Solid
안전 및 규제
GHS 분류
GHS Classification
Danger
H302 (16.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P261, P263, P264, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 115 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
독성 정보
Treatment
The treatment of choice for S. aureus infection is penicillin, but in most countries, penicillin-resistance is extremely common and first-line therapy is most commonly a penicillinase-resistant penicillin (for example, oxacillin or flucloxacillin). Combination therapy with gentamicin may be used to treat serious infections like endocarditis, but its use is controversial because of the high risk of damage to the kidneys. The duration of treatment depends on the site of infection and on severity. (L1773)
Toxicity Summary
The action of enterotoxins leads to increased chloride ion permeability of the apical membrane of intestinal mucosal cells. These membrane pores are activated by either increased cAMP or by increased calcium ion concentration intracellularly. The pore formation has a direct effect on the osmolarity of the luminal contents of the intestines. Increased chloride permeability leads to leakage into the lumen followed by sodium and water movement. This leads to a secretory diarrhea within a few hours of ingesting enterotoxin. (L1780)
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Norethindrone acetate
vNo-DILI-concern
0
No match
DOI:10.1016/j.drudis.2016.02.015
안전 데이터
- wgk
- 3
- rtecs
- RC8965000
- 독성
- dlt-mus-orl 1120 mg/kg/4W MUREAV 26,535,74
- HS 번호
- 29372390
- risk_code
- 40-48
- hazard_code
- Xn
- safety_code
- 36/37
- 기존화학 물질
- KE-20747
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Carc. 2Lact.Repr. 1A
- 스토리지 클래스
- 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
화학 및 산업
약리 정보
Metabolism/Metabolites
Free toxin may be removed by opsonization via the reticuloendothelial system (primarily the liver and kidneys) or it may be degraded through cellular internalization via the lysosomes. Lysosomes are membrane-enclosed organelles that contain an array of digestive enzymes, including several proteases.
FDA Pharmacological Classification
NORETHINDRONE ACETATE
Progesterone Congeners [CS]; Progestin [EPC]
MeSH Pharmacological Classification
Chemical substances or agents with contraceptive activity in females. Use for female contraceptive agents in general or for which there is no specific heading.
Contraceptive agents that act on the ENDOCRINE SYSTEM.
용도 및 제조
응용 분야
용도Progesteron. Norethindrone and acetate in combination with estrogen as contraceptive (oral). It is reasonably anticipated to be a human carcinogen.
일반 설명Pharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards
상·하류 제품 정보
상류 원료
공급사50 곳
추가 설명
정의ChEBI: A 3-oxo Delta4-steroid that is norethisterone in which the hydroxy group has been converted to its acetate ester.
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