DISODIUM 6-AMINO-5-[(5-CHLORO-4-METHYL-2-SULPHONATOPHENYL)AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID5071709

Structure

InChI Key MICMRWLWPBHDOA-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC(O)=C2C(C=CC(N)=C2N=NC3=CC(Cl)=C(C=C3S(=O)(=O)[O-])C)=C1
InChI
InChI=1/C17H14ClN3O7S2.2Na/c1-8-4-15(30(26,27)28)13(7-11(8)18)20-21-17-12(19)3-2-9-5-10(29(23,24)25)6-14(22)16(9)17;;/h2-7,22H,19H2,1H3,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14ClN3O7S2
Molecular Weight 514.96
AlogP -2.97
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 185.37
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 68631-11-8
NORMAN SUSDAT
CONTENTS