2-BROMO-4,6-DINITROBENZENEDIAZONIUM SULPHATE (2:1)

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9071472

Structure

InChI Key QRVCCIJHGQFIBC-UHFFFAOYSA-L
Smiles N#[N+]C1=C(Br)C=C(C=C1[N+](=O)[O-])[N+](=O)[O-].N#[N+]C1=C(Br)C=C(C=C1[N+](=O)[O-])[N+](=O)[O-].O=S(=O)([O-])[O-]
InChI
InChI=1/2C6H2BrN4O4.H2O4S/c2*7-4-1-3(10(12)13)2-5(11(14)15)6(4)9-8;1-5(2,3)4/h2*1-2H;(H2,1,2,3,4)/q2*+1;/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4BrN4O4
Molecular Weight 641.8
AlogP 4.16
Hydrogen Bond Acceptor 14.0
Number of Rotational Bond 4.0
Polar Surface Area 309.12
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 68391-50-4
NORMAN SUSDAT
PubChem 110115
CONTENTS