DISODIUM [[4-[(4-AMINO-7-SULPHONATO-1-NAPHTHYL)AZO]PHENYL]AMINO]OXOACETATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID9071509

Structure

InChI Key HFACPUGPODJWNB-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C([O-])C(=O)NC1=CC=C(N=NC2=CC=C(N)C=3C=CC(=CC23)S(=O)(=O)[O-])C=C1
InChI
InChI=1/C18H14N4O6S.2Na/c19-15-7-8-16(14-9-12(29(26,27)28)5-6-13(14)15)22-21-11-3-1-10(2-4-11)20-17(23)18(24)25;;/h1-9H,19H2,(H,20,23)(H,24,25)(H,26,27,28);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H14N4O6S
Molecular Weight 458.03
AlogP -4.77
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 180.66
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 68400-55-5
NORMAN SUSDAT
PubChem 21118600
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