TETRASODIUM 5-[[4-[[6-[[2-[(2-CARBOXYLATOPHENYL)AZO]-1,3-DIOXOBUTYL]AMINO]-2-HYDROXY-4-SULPHONATO-1-NAPHTHYL]AZO]-3-METHOXY-7-SULPHONATO-1-NAPHTHYL]AZO]SALICYLATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00890049

Structure

InChI Key UAUWAILLMHXISG-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C([O-])C=1C=CC=CC1N=NC(C(=O)NC2=CC=C3C(N=NC=4C(OC)=CC(N=NC5=CC=C(O)C(=C5)C(=O)[O-])=C6C=C(C=CC46)S(=O)(=O)[O-])=C(O)C=C(C3=C2)S(=O)(=O)[O-])C(=O)C
InChI
InChI=1/C39H29N7O15S2.4Na/c1-18(47)34(44-42-28-6-4-3-5-24(28)38(51)52)37(50)40-19-7-10-23-26(13-19)33(63(58,59)60)17-31(49)35(23)45-46-36-22-11-9-21(62(55,56)57)15-25(22)29(16-32(36)61-2)43-41-20-8-12-30(48)27(14-20)39(53)54;;;;/h3-17,34,48-49H,1-2H3,(H,40,50)(H,51,52)(H,53,54)(H,55,56,57)(H,58,59,60);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H29N7O15S2
Molecular Weight 987.04
AlogP -7.32
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 14.0
Polar Surface Area 368.17
Heavy Atoms 67.0

Cross References

Resources Reference
CAS NUMBER 70209-88-0
NORMAN SUSDAT
CONTENTS