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CAS No.: | 4720-09-6 |
---|---|
Name: | ANDROMEDOTOXIN |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C22H36O7 |
Molecular Weight: | 412.524 |
Synonyms: | asebotoxin;ANDROMEDOTOXIN;GRAYANOTOXIN 1;g-i;acetyllandromedol;Grayanotoxin I;acteylandromedol;acetylandromedol;rhodotoxin;Grayanotoxin-I;rhodotoxine; |
Density: | 1.32g/cm3 |
Melting Point: | 258-260oC |
Boiling Point: | 549.3°Cat760mmHg |
Flash Point: | 184.3°C |
Safety: | Poison by subcutaneous, parenteral, intravenous and intraperitoneal routes. When heated to decomposition it emits acrid smoke and fumes. |
PSA: | 127.45000 |
LogP: | 0.73910 |
Empirical Formula of Grayanotoxin I (CAS NO.4720-09-6): C22H36O7
Molecular Weight: 412.517
Index of Refraction: 1.593
Density: 1.32 g/cm3
Flash Point: 184.3 °C
Enthalpy of Vaporization: 95.31 kJ/mol
Boiling Point: 549.3 °C at 760 mmHg
Vapour Pressure: 2.34E-14 mmHg at 25 °C
Structure of Grayanotoxin I (CAS NO.4720-09-6):
Canonical SMILES: CC(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)CC(C4(C)C)O)O)O)CC2(C)O
Isomeric SMILES: CC(=O)O[C@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O
InChI: InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17+,19-,20-,21+,22+/m1/s1
InChIKey: NXCYBYJXCJWMRY-XNELDADBSA-N
1. | ipr-mus LD50:1310 µg/kg | TXAPA9 Toxicology and Applied Pharmacology. 35 (1976),303. | ||
2. | scu-mus LD50:148 µg/kg | JJPAAZ Japanese Journal of Pharmacology. 6 (1956),46. | ||
3. | ivn-cat LDLo:400 µg/kg | JJPAAZ Japanese Journal of Pharmacology. 6 (1956),46. | ||
4. | ivn-rbt LDLo:270 µg/kg | JJPAAZ Japanese Journal of Pharmacology. 6 (1956),46. | ||
5. | ivn-gpg LD50:1300 µg/kg | ARTODN Archives of Toxicology. 44 (1980),259. | ||
6. | par-frg LD50:3899 µg/kg | JJPAAZ Japanese Journal of Pharmacology. 6 (1956),46. |
Poison by subcutaneous, parenteral, intravenous and intraperitoneal routes. When heated to decomposition Grayanotoxin I (CAS NO.4720-09-6) emits acrid smoke and fumes.
Grayanotoxin I , its cas register number is 4720-09-6. It also can be called Grayanotoxane-3,5,6,10,14,16-hexol 14-acetate ; Perhydro-2beta,4alpha,8alpha,11beta,11abeta-pentahydroxy-1,1,4,8-tetramethyl-7,9a-methano-9aalphaH-
cyclopenta(b)heptalen-12beta-yl acetat ; and Acetylandromedol .