6-AMINO-4-HYDROXY-5-[[4-[[[4-[(4-HYDROXYPHENYL)AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]NAPHTHALENE-2-SULPHONIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0069121

Structure

InChI Key OOVIVLRCIYZYTO-UHFFFAOYSA-N
Smiles O=C(NC1=CC=C(N=NC2=CC=C(O)C=C2)C=C1)C3=CC=C(N=NC4=C(N)C=CC5=CC(=CC(O)=C54)S(=O)(=O)O)C=C3
InChI
InChI=1/C29H22N6O6S/c30-25-14-3-18-15-24(42(39,40)41)16-26(37)27(18)28(25)35-34-20-4-1-17(2-5-20)29(38)31-19-6-8-21(9-7-19)32-33-22-10-12-23(36)13-11-22/h1-16,36-37H,30H2,(H,31,38)(H,39,40,41)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H22N6O6S
Molecular Weight 582.13
AlogP 7.55
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 202.88
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 56670-24-7
NORMAN SUSDAT
CONTENTS