BENZOIC ACID, 2-HYDROXY-5-[[4-[[[[2-METHOXY-4-[(3-SULFOPHENYL)AZO]PHENYL]AMINO]CARBONYL]AMINO]PHENYL]AZO]-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0068492

Structure

InChI Key QLPXEVTZQMICLN-UHFFFAOYSA-N
Smiles COc1c(NC(=O)Nc2ccc(N/N=C/3C=CC(=O)C(=C3)C(=O)O)cc2)ccc(c1)N=Nc1cc(ccc1)S(=O)(=O)O
InChI
InChI=1S/C27H22N6O8S/c1-41-25-15-20(33-31-18-3-2-4-21(13-18)42(38,39)40)9-11-23(25)29-27(37)28-16-5-7-17(8-6-16)30-32-19-10-12-24(34)22(14-19)26(35)36/h2-15,30H,1H3,(H,35,36)(H2,28,29,37)(H,38,39,40)/b32-19+,33-31?

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H22N6O8S1
Molecular Weight 590.12
AlogP 4.93
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 9.0
Polar Surface Area 211.7
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 47834-75-3
NORMAN SUSDAT
ChemSpider 21161349.0
CONTENTS