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Cas Database |
| Name |
Dehydromonocrotaline |
EINECS | N/A |
| CAS No. | 23291-96-5 | Density | 1.43g/cm3 |
| PSA | 97.99000 | LogP | 0.67100 |
| Solubility | N/A | Melting Point |
30-33°C |
| Formula | C16H21 N O6 | Boiling Point | 557°Cat760mmHg |
| Molecular Weight | 323.346 | Flash Point | 290.6°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Poison by intraperitoneal route. Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits toxic fumes of NOx. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
20-Norcrotalanan-11,15-dione,3,8-didehydro-14,19-dihydro-12,13-dihydroxy-, (13a,14a)-; Monocrotaline, 3,8-didehydro- (8CI); (+)-Dehydromonocrotaline;2H-[1,6]Dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione,4,5,8,12,13,13a-hexahydro-4,5-dihydroxy-3,4,5-trimethyl-, [3R-(3R*,4R*,5R*,13aR*)]-;3,8-Didehydromonocrotaline; Dehydromonocrotaline; Monocrotaline pyrrole |
Article Data | 5 |
Dehydromonocrotaline Chemical Properties
Product Name: Dehydromonocrotaline (CAS NO.23291-96-5)
Molecular Formula: C16H21NO6
Molecular Weight: 323.38g/mol
Mol File: 23291-96-5.mol
Boiling point: 557 °C at 760 mmHg
Flash Point: 290.6 °C
Density: 1.43 g/cm3
Surface Tension: 53.4 dyne/cm
Enthalpy of Vaporization: 88.25 kJ/mol
Vapour Pressure: 3.06E-13 mmHg at 25°C
XLogP3-AA: -0.4
H-Bond Donor: 2
H-Bond Acceptor: 6
Structure Descriptors of Dehydromonocrotaline (CAS NO.23291-96-5):
Canonical SMILES: CC1C(=O)OC2CCN3C2=C(COC(=O)C(C1(C)O)(C)O)C=C3
Isomeric SMILES: C[C@H]1C(=O)O[C@@H]2CCN3C2=C(COC(=O)[C@]([C@]1(C)O)(C)O)C=C3
InChI: InChI=1S/C16H21NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,6,9,11,20-21H,5,7-8H2,1-3H3/t9-,11+,15+,16-/m0/s1
InChIKey: ZONSVLURFASOJK-LLAGZRPASA-N
Dehydromonocrotaline Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LDLo | intraperitoneal | 16mg/kg (16mg/kg) | LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES LIVER: OTHER CHANGES | Chemico-Biological Interactions. Vol. 12, Pg. 299, 1976. |
| rat | LDLo | intravenous | 5mg/kg (5mg/kg) | LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Journal of Pathology. Vol. 100, Pg. 169, 1970. |
Dehydromonocrotaline Safety Profile
Poison by intraperitoneal route. Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits toxic fumes of NOx.
Dehydromonocrotaline Specification
Dehydromonocrotaline ,its CAS NO. is 23291-96-5,the synonyms is 2H-(,6)Dioxacyclounlecino(2,3,4-gh)pyrrolizine-2,6(3H)-dione, 4,5,8,12,13,13a-hexahydro-4,5-dihydroxy-3,4,5-trimethyl-, (3R-(3R*,4R*,5R*,13aR*))- ; 3,8-Didehydromonocrotaline ; Monocrotaline pyrrole ; Monocrotaline pyrrole metabolite ; Monocrotaline, 3,8-didehydro- ; 20-Norcrotalanan-11,15-dione, 3,8-didehydro-14,19-dihydro-12,13-dihydroxy-, (13-alpha,14-alpha)- .
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