10967/231 - QDB Compounds

QsarDB Repository

Fayet, G.; Rotureau, P. Development of simple QSPR models for the impact sensitivity of nitramines. J. Loss Prev. Process Ind. 2014, 30, 1–8.

Compound

ID:V06
Name:2,2,2-trinitroethyl-N-(2,2,2-trinitroethyl)-nitramino acetate
Description:Structure, descriptor (OB and nC-O-C ) values and calculated impact sensitivity were corrected by the authors
Labels:
CAS:
InChi Code:InChI=1S/C6H6N8O16/c15-4(1-2-5(8(16)17,9(18)19)10(20)21)30-7(14(28)29)3-6(11(22)23,12(24)25)13(26)27/h1-3H2

Properties

log_h50%: Impact sensitivity [cm]

ValueSource or prediction
0.95

experimental value

0.86

Eq6: Model for nitramines (Test set)