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| Name |
Toxiferine dichloride |
EINECS | N/A |
| CAS No. | 6696-58-8 | Density | g/cm3 |
| PSA | N/A | LogP | N/A |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C40H46N4O2•2Cl | Boiling Point | °Cat760mmHg |
| Molecular Weight | 685.737 | Flash Point | °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | A deadly poison by intravenous and intramuscular routes. When heated to decomposition it emits very toxic fumes of NOx and Cl−. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
N/A |
Toxiferine dichloride Chemical Properties
Molecule structure of Toxiferine dichloride (CAS NO.6696-58-8) :
Molecular Weight: 650.27184 g/mol
Molecular Formula: C40H46ClN4O2+
H-Bond Donor: 2
H-Bond Acceptor: 5
Rotatable Bond Count: 2
Exact Mass: 649.330929
MonoIsotopic Mass: 649.330929
Topological Polar Surface Area: 46.9
Heavy Atom Count: 47
Formal Charge: 1
Complexity: 1390
Defined Atom StereoCenter Count: 8
Undefined Atom StereoCenter Count: 2
Defined Bond StereoCenter Count: 4
Covalently-Bonded Unit Count: 2
Canonical SMILES: C[N+]12CCC34C1CC(C(=CCO)C2)C5=CN6C7C(=CN(C53)C8=CC=CC=C48)C9CC1C7(CC[N+]1(CC9=CCO)C)C1=CC=CC=C16.[Cl-]
Isomeric SMILES: C[N+]12CC[C@@]34[C@@H]1C[C@@H](/C(=C/CO)/C2)/C/5=C/N6[C@H]7/C(=C\N([C@@
H]53)C8=CC=CC=C48)/[C@H]\9C[C@H]1[C@@]7(CC[N+]1(C/C9=C/CO)C)C1=CC=CC=C16.[Cl-]
InChI: InChI=1S/C40H46N4O2.ClH/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-30-28-20-36-40(14-16-44(36,2)24-26(28)12-18-46)32-8-4-6-10-34(32)42(38(30)40)21-29(37(39)41)27(19-35(39)43)25(23-43)11-17-45;/h3-12,21-22,27-28,35-38,45-46H,13-20,23-24H2,1-2H3;1H/q+2;/p-1/b25-11-,26-12+,29-21-,30-22-;/t27-,28-,35-,36-,37-,38-,39+,40+,43,44;/m0./s1
InChIKey of Toxiferine dichloride (CAS NO.6696-58-8) : NHTXVAKZTRFUBG-ZPTVBTRJSA-M
Toxiferine dichloride Toxicity Data With Reference
| 1. | ivn-mky LD50:8900 ng/kg | TXAPA9 Toxicology and Applied Pharmacology. 35 (1976),107. | ||
| 2. | ims-mky LD50:18 µg/kg | TXAPA9 Toxicology and Applied Pharmacology. 35 (1976),107. | ||
| 3. | ims-gpg LD50:14 µg/kg | TXAPA9 Toxicology and Applied Pharmacology. 35 (1976),107. |
Toxiferine dichloride Safety Profile
A deadly poison by intravenous and intramuscular routes. When heated to decomposition it emits very toxic fumes of NOx and Cl−.
Toxiferine dichloride Specification
Toxiferine dichloride (CAS NO.6696-58-8) is also called C-Toxiferine 1 ; Toxiferine I, dichloride .
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