2,4,6-Trinitrophenylglutathione
[CAS# 86386-47-2]

Identification

• Name: 2,4,6-Trinitrophenylglutathione
• Synonyms: 2,4,6-Trinitrophenylglutathione; Tnp-glutathione; Tnp-gsh
• Molecular Formula: C₂₆H₃₃N₉O₁₈S₂
• Molecular Weight: 823.72
• CAS Registry Number: 86386-47-2
• SMILES: O=C(N(c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)CC(=O)O)[C@@H](NC(=O)CC[C@@H](C(=O)O)N)CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
• InChI: 1S/C26H33N9O18S2/c27-12(25(44)45)1-3-18(36)30-14(23(42)29-7-20(38)39)9-54-55-10-15(31-19(37)4-2-13(28)26(46)47)24(43)32(8-21(40)41)22-16(34(50)51)5-11(33(48)49)6-17(22)35(52)53/h5-6,12-15H,1-4,7-10,27-28H2,(H,29,42)(H,30,36)(H,31,37)(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t12-,13-,14-,15-/m0/s1
• InChIKey: FFQZVOHBBONILO-AJNGGQMLSA-N

Properties

• Density: 1.68g/cm³ (Cal.)
• Boiling point: 1303.261°C at 760 mmHg (Cal.)
• Flash point: 741.985°C (Cal.)