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Cas Database |
| Name |
Dihydropicrotoxinin |
EINECS | N/A |
| CAS No. | 17617-46-8 | Density | 1.49g/cm3 |
| PSA | 85.36000 | LogP | 0.01790 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C15H18 O6 | Boiling Point | 539°Cat760mmHg |
| Molecular Weight | 294.304 | Flash Point | 207.7°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | A poison by intraperitoneal route. When heated to decomposition it emits acrid smoke and irritating vapors. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | A poison. |
| Synonyms |
3,6-Methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione,hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethyl)-, [1aR-(1aa,2ab,3b,6b,6ab,8aS*,8bb,9S*)]-; Picrotoxinin, a-dihydro- (6CI,8CI); Dihydropicrotoxinin; a-Dihydropicrotoxinin |
Article Data | 4 |
Dihydropicrotoxinin Chemical Properties
Molecule structure of Dihydropicrotoxinin (CAS NO.17617-46-8):
Molecular Weight: 294.29982 g/mol
Molecular Formula: C15H18O6
Density: 1.49 g/cm3
Boiling Point: 539 °C at 760 mmHg
Flash Point: 207.7 °C
Index of Refraction: 1.608
Molar Refractivity: 68.16 cm3
Molar Volume: 196.9 cm3
Polarizability: 27.02×10-24 cm3
Surface Tension: 60.1 dyne/cm
Enthalpy of Vaporization: 93.87 kJ/mol
Vapour Pressure: 7.24E-14 mmHg at 25 °C
XLogP3-AA: 0.6
H-Bond Donor: 1
H-Bond Acceptor: 6
Rotatable Bond Count: 1
Exact Mass: 294.110338
MonoIsotopic Mass: 294.110338
Topological Polar Surface Area: 85.4
Heavy Atom Count: 21
Complexity: 601
Defined Atom StereoCenter Count: 4
Undefined Atom StereoCenter Count: 4
Canonical SMILES: CC(C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C
Isomeric SMILES: CC(C)C1[C@@H]2C(=O)OC1[C@@H]3[C@@]4([C@]2(CC5C4(O5)C(=O)O3)O)C
InChIKey of Dihydropicrotoxinin (CAS NO.17617-46-8): SJSFJVFGSPJGET-KJINDDCRSA-N
Dihydropicrotoxinin Toxicity Data With Reference
| 1. | ipr-mus LD50:14 mg/kg | JMCMAR Journal of Medicinal Chemistry. 11 (1968),729. |
Dihydropicrotoxinin Safety Profile
A poison by intraperitoneal route. When heated to decomposition it emits acrid smoke and irritating vapors.
Dihydropicrotoxinin Specification
Dihydropicrotoxinin (CAS NO.17617-46-8) is also named as Hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethyl)-3,6-
methano-8H-1,5,7-trioxacyclopenta(ij)cycloprop(a)azulene-4,8(3H)-dione (1aR-(1aalpha,2abeta,3beta,6beta,6abeta,8aS*,8bbeta,9S*))- ; 3,6-Methano-8H-1,5,7-trioxacyclopenta(ij)cycloprop(a)azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethyl)-, (1aR-(1aalpha,2abeta,3beta,6beta,6abeta,8aS*,8bbeta,9S*))- ; Picrotoxinin, alpha-dihydro- .
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