2,2',4,4',6,6'-HEXANITRO[1,1'-BIPHENYL]-3,3'-DIAMINE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40864749

Structure

InChI Key QTYYIZYAWHBAHQ-UHFFFAOYSA-N
Smiles O=[N+]([O-])C=1C=C(C(C=2C(=CC(=C(N)C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])=C(C1N)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1/C12H6N8O12/c13-9-5(17(25)26)1-3(15(21)22)7(11(9)19(29)30)8-4(16(23)24)2-6(18(27)28)10(14)12(8)20(31)32/h1-2H,13-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12N8O12
Molecular Weight 454.01
AlogP 1.97
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 310.88
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 17215-44-0
NORMAN SUSDAT
PubChem 87004
CONTENTS