2,6-DICHLORO-4-NITROBENZENEDIAZONIUM SULPHATE (2:1)

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5071468

Structure

InChI Key WWJQBZKVNWWHCT-UHFFFAOYSA-L
Smiles N#[N+]C1=C(Cl)C=C(C=C1Cl)[N+](=O)[O-].N#[N+]C1=C(Cl)C=C(C=C1Cl)[N+](=O)[O-].O=S(=O)([O-])[O-]
InChI
InChI=1/2C6H2Cl2N3O2.H2O4S/c2*7-4-1-3(11(12)13)2-5(8)6(4)10-9;1-5(2,3)4/h2*1-2H;(H2,1,2,3,4)/q2*+1;/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H3Cl2N3O2
Molecular Weight 531.86
AlogP 5.43
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 2.0
Polar Surface Area 222.84
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 68391-45-7
NORMAN SUSDAT
PubChem 110109
CONTENTS