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Cinobufotalin
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Name

Cinobufotalin

 EINECS N/A
CAS No. 1108-68-5 Density 1.34 g/cm3
PSA 109.50000 LogP 2.91480
Solubility N/A Melting Point 259 - 262oC
Formula C26H34 O7 Boiling Point 627.3 ºC at 760 mmHg
Molecular Weight 458.552 Flash Point 210.7 ºC
Transport Information UN 2811 Appearance N/A
Safety 22-36/37/39-45 Risk Codes R26/27/28   
Molecular Structure Molecular Structure of 1108-68-5 (Cinobufotalin) Hazard Symbols
Synonyms

5b-Bufa-20,22-dienolide, 14,15b-epoxy-3b,5,16b-trihydroxy-, 16-acetate (8CI); Cinobufotalin (7CI);14,15-Epoxy-14H-cyclopenta[a]phenanthrene, bufa-20,22-dienolide deriv.; NSC90326

Article Data 2

Cinobufotalin Chemical Properties

Molecule structure of Cinobufotalin (CAS NO.1108-68-5):

Product Name: Cinobufotalin
Molecular Weight: 458.54396 [g/mol]
Molecular Formula: C26H34O7 
Index of Refraction: 1.611
Molar Refractivity: 118.2 cm3
Molar Volume: 340.1 cm3
Surface Tension: 59.4 dyne/cm 
Storage temp.: 2-8 °C
Density: 1.34 g/cm3
Flash Point: 210.7 °C
Enthalpy of Vaporization: 106.41 kJ/mol
Boiling Point: 627.3 °C at 760 mmHg
Vapour Pressure: 2.28E-18 mmHg at 25 °C
XLogP3-AA: 2.1
H-Bond Donor: 2
H-Bond Acceptor: 7
Rotatable Bond Count: 3
Exact Mass: 458.230453
MonoIsotopic Mass: 458.230453
Topological Polar Surface Area: 106
Heavy Atom Count: 33
Complexity: 972
Defined Atom StereoCenter Count: 10 
Canonical SMILES: CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5(C3(CCC(C5)O)C)O)C)C6=COC(=O)C=C6
Isomeric SMILES: CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@]5([C@@]3(CC[C@@H](C5)O)C)O)C)C6=COC(=O)C=C6
InChI: InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23+,24+,25-,26+/m0/s1
InChIKey: KBKUJJFDSHBPPA-ZNCGZLKOSA-N
Classification Codes of Cinobufotalin (CAS NO.1108-68-5): Drug / Therapeutic Agent; Natural Product 

Cinobufotalin Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 intravenous 200ug/kg (0.2mg/kg)   "Die Herzwirksamen Glykoside," Baumgarten, G., and W. Forster, Leipzig, Ger. Dem. Rep., VEB Georg Thieme, 1963Vol. -, Pg. 189, 1963.
cat LDLo unreported 199ug/kg (0.199mg/kg)   Pharmaceutica Acta Helvetiae. Vol. 24, Pg. 222, 1949.
mouse LD50 intravenous 5150ug/kg (5.15mg/kg) BEHAVIORAL: TREMOR

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: ANTIPSYCHOTIC		 Chemical and Pharmaceutical Bulletin. Vol. 24, Pg. 1714, 1976.
 

Cinobufotalin Safety Profile

Hazard Codes: VeryT+
Risk Statements: 26/27/28 
R26/27/28:Very toxic by inhalation, in contact with skin and if swallowed. 
Safety Statements: 22-36/37/39-45
S22:Do not breathe dust. 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection. 
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: UN 2811 6.1/PG 1
WGK Germany: 3
RTECS: EI2991000
HazardClass: 6.1(a)
PackingGroup: II  

Cinobufotalin Specification

 Cinobufotalin (CAS NO.1108-68-5) is also named as Cinobufotalin ; 5-beta-Bufa-20,22-dienolide, 14,15-beta-epoxy-3-beta,5,16-beta-trihydroxy-, 16-acetate ; 5beta-Bufa-20,22-dienolide, 14,15beta-epoxy-3beta,5,16beta-trihydroxy-, 16-acetate (8CI) ; Bufa-20,22-dienolide, 16-(acetyloxy)-14,15-epoxy-3,5-dihydroxy-, (3beta,5beta,15beta,16beta)- (9CI) .

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