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8006-38-0

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Basic Information
CAS No.: 8006-38-0
Name: ACONITINE
Molecular Structure:
Molecular Structure of 8006-38-0 (ACONITINE)
Formula: C34H47NO11
Molecular Weight: 645.82
Synonyms: Amorphousaconitine; Mild aconitine
Density: 1.37g/cm3
Boiling Point: 717.2°C at 760 mmHg
Flash Point: 387.6°C
Safety: Human poison by an unspecified route. Poison experimentally by ingestion, intraperitoneal and subcutaneous routes. See also ACONITINE. When heated to decomposition it emits toxic fumes of NOx.
PSA: 153.45000
LogP: 0.58600
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Chemistry

Molecule structure of Aconitine, amorphous (CAS NO.8006-38-0):

Molecular Weight: 645.73708 g/mol
Molecular Formula: C34H47NO11 
Density: 1.37 g/cm3 
Boiling Point: 717.2 °C at 760 mmHg 
Flash Point: 387.6 °C
Index of Refraction: 1.613
Molar Refractivity: 163.11 cm3
Molar Volume: 468.2 cm3
Polarizability: 64.66×10-24 cm3
Surface Tension: 63.3 dyne/cm 
Enthalpy of Vaporization: 110.03 kJ/mol
Vapour Pressure: 1.37E-21 mmHg at 25 °C
XLogP3-AA: 0.3
H-Bond Donor: 3
H-Bond Acceptor: 12
Rotatable Bond Count: 11
Exact Mass: 645.314911
MonoIsotopic Mass: 645.314911
Topological Polar Surface Area: 154
Heavy Atom Count: 46
Complexity: 1210
Defined Atom StereoCenter Count: 6
Undefined Atom StereoCenter Count: 9 
Canonical SMILES: CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC
Isomeric SMILES: CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@]6(C([C@@H]5[C@@]4(C(C6OC)O)OC(=O)C)OC(=O)C7=CC=CC=C7)O)C(CC2O)OC)OC)COC
InChIKey: XFSBVAOIAHNAPC-SNMMDUFQSA-N

Toxicity Data With Reference

1.    

unk-man LDLo:147 µg/kg

     85DCAI    Poisoning; Toxicology, Symptoms, Treatments. 2 (1970),73.
2.    

ipr-rat LDLo:75 µg/kg

     JPHAA3    Journal of the American Pharmaceutical Association. 18 (1929),17.
3.    

scu-rat LDLo:100 µg/kg

     JPHAA3    Journal of the American Pharmaceutical Association. 18 (1929),17.
4.    

orl-mus LD50:1 mg/kg

     APTOA6    Acta Pharmacologica et Toxicologica. 7 (1951),337.
5.    

ipr-mus LD50:328 µg/kg

     APTOA6    Acta Pharmacologica et Toxicologica. 7 (1951),337.
6.    

ivn-mus LD50:166 µg/kg

     APTOA6    Acta Pharmacologica et Toxicologica. 7 (1951),337.

Safety Profile

Human poison by an unspecified route. Poison experimentally by ingestion, intraperitoneal and subcutaneous routes. See also ACONITINE. When heated to decomposition it emits toxic fumes of NOx.

Specification

 Aconitine, amorphous (CAS NO.8006-38-0) is also named as Mild aconitate ; Mild aconitine . Aconitine, amorphous (CAS NO.8006-38-0) is highly toxic. It is flammable. It will produce toxic nitrogen oxide fumes when buring. So the storage environment should be ventilate, low-temperature and dry.