4-AMINO-3-[[4-[[[4-[(8-AMINO-1-HYDROXY-5-SULPHO-2-NAPHTHYL)AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1068932

Structure

InChI Key OFYAGCHKKIEWTB-UHFFFAOYSA-N
Smiles O=C(NC1=CC=C(N=NC=2C=CC3=C(C=CC(N)=C3C2O)S(=O)(=O)O)C=C1)C4=CC=C(N=NC=5C(N)=C6C(O)=C(N=NC=7C=CC=CC7)C(=CC6=CC5S(=O)(=O)O)S(=O)(=O)O)C=C4
InChI
InChI=1/C39H29N9O12S3/c40-27-15-17-29(61(52,53)54)26-14-16-28(37(49)33(26)27)46-43-25-12-10-22(11-13-25)42-39(51)20-6-8-24(9-7-20)45-47-35-30(62(55,56)57)18-21-19-31(63(58,59)60)36(38(50)32(21)34(35)41)48-44-23-4-2-1-3-5-23/h1-19,49-50H,40-41H2,(H,42,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H29N9O12S3
Molecular Weight 911.11
AlogP 9.19
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 11.0
Polar Surface Area 362.36
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 54274-15-6
NORMAN SUSDAT
CONTENTS