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Norethisteronacetat
NORETHISTERONE ACETATE · NORETHINDRONE ACETATE · ENTA · Aygestin · sh420 · 17-Ent · SH 420 · SH-420C
Identifikatoren & physikalische Daten
| CAS No. | 51-98-9 |
|---|---|
| Summenformel | C22H28O3 |
| Durchschnittliche Molmasse | 340,5 g/mol |
| Monoisotopische Masse | 340,20384476 g/mol |
| 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 |
| PubChem CID | 5832 |
| ChEMBL | CHEMBL1201146 |
| ChEBI | CHEBI:7628 |
| EC No. | 200-132-0 |
| DTXSID | DTXSID4023381 |
| Lokaler Name | Norethisteronacetat |
Chemische & physikalische Eigenschaften
| XLogP | 3,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 25 |
| Formalladung | 0 |
| Komplexität | 695 |
| Human Drugs | FDA approved drugs -> Active ingredientPharmaceuticals |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Collision Cross Section | 186.3 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Schmelzpunkt | 161-162° |
| Siedepunkt | 416.25°C (rough estimate) |
| Dichte | 1.1236 (rough estimate) |
| Brechungsindex | -34 ° (C=1, Dioxane) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Practically insoluble in water, freely soluble in methylene chloride, soluble in alcohol.3.162mg/L(10 ºC) |
| Aggregatzustand | Solid |
| Farbe | Crystals from Me2CO/hexane |
| Merck | 14,6697 |
| Hauptanwendungen | pharmaceutical small molecule |
| 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| |
| CAS Datenbank | 51-98-9(CAS DataBase Reference) |
| NIST chemische Informationen | Norethindrone acetate(51-98-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (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. |
|---|---|
| Regulatorische Informationen | Hazard Traits - Developmental Toxicity |
| Weitere Sicherheitsinformationen | IMAP assessments - 19-Norpregn-4-en-20-yn-3-one, 17-(acetyloxy)-, (17.alpha.)-: Human health tier I assessment |
| Hazard Classes and Categories | Acute Tox. 4 (16.5%) |
| 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) |
| Gesundheitliche Auswirkungen | Enterotoxins are cytotoxic. (L1780) |
| Expositionspfade | Ingestion (L1816)inhalation (L1816)dermal (L1816) |
| Toxizitätsübersicht | 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) |
| Signs and Symptoms | Enterotoxins cause diarrhea. (L1780) |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)Norethindrone acetatevNo-DILI-concernNo matchDOI:10.1016/j.drudis.2016.02.015 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29372390 |
| RTECS-Nr. | RC8965000 |
| R-Sätze (R) | 40-48 |
| Toxizität | dlt-mus-orl 1120 mg/kg/4W MUREAV 26,535,74 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 36/37 |
| Lagerklasse | 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects |
| Gefahrenklasse | Aquatic Acute 1Aquatic Chronic 1Carc. 2Lact.Repr. 1A |
Anwendungen & Verwendung
Verwenden
Progesteron. Norethindrone and acetate in combination with estrogen as contraceptive (oral). It is reasonably anticipated to be a human carcinogen.