9-Hydroxy-8-Methoxy-6-Nitro-Phenanthrol(3,4-D)(1,3)Dioxole-5-Carboxylic Acid
Grundinformationen
- CAS
79185-75-4- Standard-SMILES
COc1c(O)ccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3- InChIKey
UCLGCTLOEZZSLA-UHFFFAOYSA-N- Summenformel
- C17H11NO8
- Durchschnittliche Molmasse
- 357,3 g/mol
- Monoisotopische Masse
- 357,04846631
Überblick
9-Hydroxy-8-methoxy-6-nitro-phenanthrol[3,4-D][1,3]dioxole-5-carboxylic acid has been reported in Aristolochia kaempferi, Aristolochia heterophylla, and Aristolochia cucurbitifolia with data available.
Namen und Bezeichner
- Bevorzugter Name
- 9-Hydroxy-8-Methoxy-6-Nitro-Phenanthrol(3,4-D)(1,3)Dioxole-5-Carboxylic Acid
- IUPAC
- 9-hydroxy-8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
- Englischer Name
- 7-Hydroxyaristolochic acid A
- Summenformel
- C17H11NO8
- Molmasse
- 357.27
Namen und Synonyme
9-HYDROXY-8-METHOXY-6-NITRO-PHENANTHROL[3,4-D][1,3]DIOXOLE-5-CARBOXYLIC ACID9-Hydroxy-8-Methoxy-6-Nitro-Phenanthrol(3,4-D)(1,3)Dioxole-5-Carboxylic AcidRefChem:54940079185-75-47-hydroxy aristolochic acid A9-hydroxy aristolochic acid9-hydroxy-8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acidPhenanthro[3,4-d]-1,3-dioxole-5-carboxylicacid, 9-hydroxy-8-methoxy-6-nitro-7-hydroxy aristolochic ACHEMBL6008281fv07-OH aristolochic acid I
Weitere Namen anzeigen
7-Hydroxyaristolochate ABenzoyl Peroxide Impurity 67-hydeoxyaristolochic acid Amlquwk2ikidgahmc0lak6qee.png7-Hydroxyaristolochic acid I7-Hydroxyaristolochic acid A7-Hydroxyaristolochic acid I-RM7-Hydroxyaristolochic acid A (Standard)ARISTOLOCHIC ACID A, 7-HYDROXY-(SH)(CALL)
orb1684989orb3139262SCHEMBL4557492HY-N2012BDBM50306859MFCD03840549TN10049-hydroxy-8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,2
- Polarare Oberfläche (TPSA)
- 131 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 8
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 26
- Formalladung
- 0
- Komplexität
- 580
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
Endocrine DisruptorsPotential endocrine disrupting compound
Physikochemische Eigenschaften
- Siedepunkt
- 663.7 · 663.7±55.0 °C(Predicted)
- Dichte
- 1.656 · 1.656±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Soluble in DMSO;
- pka
- 2.94 · 2.94±0.20(Predicted)
- Aggregatzustand
- powder
- Farbe
- Light yellow
- Wasserlöslichkeit
- sparingly soluble in water
- Major Application
- food and beverages
- InChI
- 1S/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21)
- InChIKey
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H300+H310+H330 (50%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P203, P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P318, P320, P321, P330, P361+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.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 2 (100%)
Sicherheitsdaten
- wgk
- WGK 3
- Speicherklasse
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- Acute Tox. 2 DermalAcute Tox. 2 InhalationAcute Tox. 2 OralCarc. 2Muta. 2
Chemie und Industrie
Anwendungen
Verwenden7-Hydroxyaristolochic Acid A is an aristolochic acid extracted from Chinese herb and is a potential hepatoxic compound
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