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4720-09-6

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Basic Information
CAS No.: 4720-09-6
Name: ANDROMEDOTOXIN
Article Data: 1
Molecular Structure:
Molecular Structure of 4720-09-6 (ANDROMEDOTOXIN)
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
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Raw Materials
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Chemistry

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

Toxicity Data With Reference

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.

Safety Profile

Poison by subcutaneous, parenteral, intravenous and intraperitoneal routes. When heated to decomposition Grayanotoxin I (CAS NO.4720-09-6) emits acrid smoke and fumes.

Specification

 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 .