HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Daidzin
dadzin · Daidzi · DAIDZIN · NPI 031D · daidzoside · Daidzin>Daidzin-RM · DAIDZIN(RG) · DAIDZIN(SH)
Identifikatoren & physikalische Daten
| CAS No. | 552-66-9 |
|---|---|
| Summenformel | C21H20O9 |
| Durchschnittliche Molmasse | 416,4 g/mol |
| Monoisotopische Masse | 416,11073222 g/mol |
| SMILES | O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12 |
| InChIKey | KYQZWONCHDNPDP-QNDFHXLGSA-N |
| PubChem CID | 107971 |
| ChEMBL | CHEMBL486422 |
| ChEBI | CHEBI:42202 |
| EC No. | 611-245-3 |
| DTXSID | DTXSID00862180 |
Chemische & physikalische Eigenschaften
| XLogP | 0,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 146 |
| H-Brücken-Donoren | 5 |
| H-Brücken-Akzeptoren | 9 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 30 |
| Formalladung | 0 |
| Komplexität | 644 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Lipide | Polyketides [PK] -> Flavonoids [PK12] -> Isoflavonoids [PK1205] |
| LogP (Verteilungskoeffizient) | 0.32 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 233 - 235 °C234-236°C |
| Physical Description | Solid |
| Siedepunkt | 727.6±60.0 °C(Predicted) |
| Dichte | 1.572±0.06 g/cm3(Predicted) |
| Lagerbedingungen | -20°C |
| Löslichkeit | DMSO (Slightly, Sonicated), Methanol (Slightly, Heated) |
| pKa (Säurekonstante) | 9.65±0.30(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| BRN | 59741 |
| Hauptanwendungen | food and beverages |
| InChI | 1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 |
| InChIKey | KYQZWONCHDNPDP-LKLLPNDVNA-N |
| SMILES | O=C1C(C2C=CC(O)=CC=2)=COC2=CC(O[C@H]3[C@@H]([C@@H](O)[C@H](O)[C@@H](CO)O3)O)=CC=C12 |&1:16,17,18,20,22,r| |
| LogP (Verteilungskoeffizient) | 0.369 (est) |
| CAS Datenbank | 552-66-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.WarningH315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Skin Irrit. 2 (50%) |
| F | 10 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29389090 |
| RTECS-Nr. | DJ3094000 |
| Toxizität | mouse,LD50,intraperitoneal,> 2gm/kg (2000mg/kg),Pharmaceutical Chemistry Journal Vol. 13, Pg. 51, 1979. |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
A metabolite of isoflavone derivatives. A derivative of Daidzin. Inhibitor.