DISODIUM 3-[(2,4-DIAMINOPHENYL)AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID70889900

Structure

InChI Key PUJGGDQPFNWFFB-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC(O)=C2C=C(N=NC3=CC=C(N)C=C3N)C(=CC2=C1)S(=O)(=O)[O-]
InChI
InChI=1/C16H14N4O7S2.2Na/c17-9-1-2-13(12(18)5-9)19-20-14-7-11-8(4-16(14)29(25,26)27)3-10(6-15(11)21)28(22,23)24;;/h1-7,21H,17-18H2,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14N4O7S2
Molecular Weight 481.99
AlogP -4.35
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 211.39
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 67969-79-3
NORMAN SUSDAT
PubChem 106256
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