4-HYDROXY-7-[[[[5-HYDROXY-6-[(4-METHYL-3-SULPHOPHENYL)AZO]-7-SULPHO-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-3-(PHENYLAZO)NAPHTHALENE-2-SULPHONIC ACID

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

Structure

InChI Key WHROGSYIXXKQAJ-UHFFFAOYSA-N
Smiles O=C(NC=1C=CC2=C(O)C(N=NC=3C=CC=CC3)=C(C=C2C1)S(=O)(=O)O)NC=4C=CC5=C(O)C(N=NC6=CC=C(C(=C6)S(=O)(=O)O)C)=C(C=C5C4)S(=O)(=O)O
InChI
InChI=1/C34H26N6O12S3/c1-18-7-8-24(17-27(18)53(44,45)46)38-40-31-29(55(50,51)52)16-20-14-23(10-12-26(20)33(31)42)36-34(43)35-22-9-11-25-19(13-22)15-28(54(47,48)49)30(32(25)41)39-37-21-5-3-2-4-6-21/h2-17,41-42H,1H3,(H2,35,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H26N6O12S3
Molecular Weight 806.08
AlogP 7.93
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 9.0
Polar Surface Area 294.14
Heavy Atoms 55.0

Cross References

Resources Reference
CAS NUMBER 93940-48-8
NORMAN SUSDAT
PubChem 3022975
CONTENTS