5-[[4-[[7-[4,5-DIHYDRO-3-METHYL-5-OXO-4-(PHENYLAZO)-1H-PYRAZOL-1-YL]-3-HYDROXY-1-SULPHO-2-NAPHTHYL]AZO]-3-METHOXY-7-SULPHO-1-NAPHTHYL]AZO]SALICYLIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50887363

Structure

InChI Key QOUZHYIOPHRTJE-UHFFFAOYSA-N
Smiles O=C(O)C1=CC(N=NC=2C=C(OC)C(N=NC=3C(O)=CC4=CC=C(C=C4C3S(=O)(=O)O)N5N=C(C)C(N=NC=6C=CC=CC6)C5=O)=C7C=CC(=CC27)S(=O)(=O)O)=CC=C1O
InChI
InChI=1/C38H28N8O12S2/c1-19-33(42-39-21-6-4-3-5-7-21)37(49)46(45-19)23-10-8-20-14-31(48)35(36(26(20)16-23)60(55,56)57)44-43-34-25-12-11-24(59(52,53)54)17-27(25)29(18-32(34)58-2)41-40-22-9-13-30(47)28(15-22)38(50)51/h3-18,33,47-48H,1-2H3,(H,50,51)(H,52,53,54)(H,55,56,57)

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H28N8O12S2
Molecular Weight 852.13
AlogP 8.31
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 11.0
Polar Surface Area 302.56
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 68400-30-6
NORMAN SUSDAT
PubChem 3017853
CONTENTS