2,4,6-TRINITRO-M-TOLUIDINE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8W8W9WZ1P2
EPA CompTox DTXSID00177125

Structure

InChI Key RSUBARQODWIKOQ-UHFFFAOYSA-N
Smiles Cc1c(cc(c(N)c1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
InChI
InChI=1S/C7H6N4O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6N4O6
Molecular Weight 242.03
AlogP 1.3
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 155.44
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 22603-58-3
NORMAN SUSDAT
FDA SRS 8W8W9WZ1P2
CONTENTS