4-AMINO-3,6-BIS[(4-AMINO-2-SULPHOPHENYL)AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3070466

Structure

InChI Key JRVBVQOZBXPUSV-UHFFFAOYSA-N
Smiles O=S(=O)(O)C1=CC(N)=CC=C1N=NC2=C(O)C=3C(C=C2S(=O)(=O)O)=CC(=C(N=NC4=CC=C(N)C=C4S(=O)(=O)O)C3N)S(=O)(=O)O
InChI
InChI=1/C22H19N7O13S4/c23-10-1-3-12(14(7-10)43(31,32)33)26-28-20-16(45(37,38)39)5-9-6-17(46(40,41)42)21(22(30)18(9)19(20)25)29-27-13-4-2-11(24)8-15(13)44(34,35)36/h1-8,30H,23-25H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H19N7O13S4
Molecular Weight 716.99
AlogP 3.11
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 8.0
Polar Surface Area 365.21
Heavy Atoms 46.0

Cross References

Resources Reference
CAS NUMBER 66620-37-9
NORMAN SUSDAT
PubChem 135437239
CONTENTS