5-[[4-[[[4-[[2,6-DIAMINO-3-METHYL-5-[(4-SULPHOPHENYL)AZO]PHENYL]AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]SALICYLIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3069140

Structure

InChI Key DJMAQCZODPUFBF-UHFFFAOYSA-N
Smiles O=C(O)C1=CC(N=NC2=CC=C(C=C2)C(=O)NC3=CC=C(N=NC=4C(N)=C(N=NC5=CC=C(C=C5)S(=O)(=O)O)C=C(C4N)C)C=C3)=CC=C1O
InChI
InChI=1/C33H27N9O7S/c1-18-16-27(41-38-23-10-13-25(14-11-23)50(47,48)49)30(35)31(29(18)34)42-39-22-8-6-20(7-9-22)36-32(44)19-2-4-21(5-3-19)37-40-24-12-15-28(43)26(17-24)33(45)46/h2-17,43H,34-35H2,1H3,(H,36,44)(H,45,46)(H,47,48,49)

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H27N9O7S
Molecular Weight 693.18
AlogP 8.69
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 10.0
Polar Surface Area 270.69
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 56918-92-4
NORMAN SUSDAT
CONTENTS