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13567-11-8

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Basic Information
CAS No.: 13567-11-8
Name: GAMMA-AMANITIN
Molecular Structure:
Molecular Structure of 13567-11-8 (GAMMA-AMANITIN)
Formula: C39H54 N10 O12 S
Molecular Weight: 887.09
Synonyms: gamma-Amanitin; HSDB 3460; gamma-Amanitine; gamma-Amatoxin; 2-[29-(butan-2-yl)-2,14-dihydroxy-21-(3-hydroxybutan-2-yl)-5,8,20,23,24,27,30,33-octaoxo-1,2,3,5,6,7,8,9,10,12,17,18,19,20,21,22,23,23a-octadecahydro-9,18-(epiminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':8,9][1,5,8,11,14]thiatetraazacyclooctadecino[18,17-b]indol-6-yl]acetamide
Density: 1.49g/cm3
Boiling Point: 1505.8°Cat760mmHg
Flash Point: 864.5°C
Safety: A poison by intraperitoneal route. When heated to decomposition it emits toxic vapors of NOx and SOx.
PSA: 379.86000
LogP: -1.08710
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Chemistry

Molecular Structure of gamma-Amanitine (CAS NO. 13567-11-8):

Molecular Formula: C39H54N10O12S
Molecular Weight: 886.970860 g/mol
XLogP3-AA: -1.9
H-Bond Donor: 12
H-Bond Acceptor: 12
Canonical SMILES: CCC(C)C1C(=O)NCC(=O)NC2CSC3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(C)O)C5=C(N3)C=C(C=C5)O
InChI: InChI=1S/C39H54N10O12S/c1-5-16(2)31-36(59)42-12-29(54)43-26-15-62-38-22(21-7-6-19(51)8-23(21)46-38)10-24(33(56)41-13-30(55)47-31)44-37(60)32(17(3)18(4)50)48-35(58)27-9-20(52)14-49(27)39(61)25(11-28(40)53)45-34(26)57/h6-8,16-18,20,24-27,31-32,46,50-52H,5,9-15H2,1-4H3,(H2,40,53)(H,41,56)(H,42,59)(H,43,54)(H,44,60)(H,45,57)(H,47,55)(H,48,58)
InChIKey: JPQAXLYDHQQGBO-UHFFFAOYSA-N
Index of Refraction: 1.674
Molar Refractivity: 222.15 cm3
Molar Volume: 591.6 cm3
Surface Tension: 86.3 dyne/cm
Density: 1.49 g/cm3
Flash Point: 864.5 °C
Enthalpy of Vaporization: 243.21 kJ/mol
Boiling Point: 1505.8 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25 °C
EINECS: 236-970-9

Toxicity Data With Reference

1.    

ipr-mus LD50:200 µg/kg

     JJTOEX    Japanese Journal of Toxicology. 4 (1991),233.

Safety Profile

Safety Information of gamma-Amanitine (CAS NO. 13567-11-8):
RIDADR: 1544
HazardClass: 6.1(a)
PackingGroup: I
A poison by intraperitoneal route. When heated to decomposition it emits toxic vapors of NOx and SOx.

Specification

  gamma-Amanitine with cas registry number of 13567-11-8 is also called for HSDB 3460 ; gamma-Amanitin ; gamma-Amatoxin .