2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-6-[[5-[[4-CHLORO-6-[[3-[[2-(SULFOOXY)ETHYL]SULFONYL]PHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULFOPHENYL]AZO]-5-HYDROXY-3-[(4-SULFOPHENYL)AZO]-, PENTASODIUM SALT

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID20893638

Structure

InChI Key CYHNYXLZHYASKT-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)(O)OCCS(=O)(=O)C=1C=CC=C(C1)NC2=NC(Cl)=NC(=N2)NC3=CC=C(C(N=NC4=C(O)C=5C(C=C4S(=O)(=O)[O-])=CC(=C(N=NC6=CC=C(C=C6)S(=O)(=O)[O-])C5N)S(=O)(=O)[O-])=C3)S(=O)(=O)[O-]
InChI
InChI=1/C33H27ClN10O19S6.5Na/c34-31-38-32(36-18-2-1-3-21(14-18)64(46,47)11-10-63-69(60,61)62)40-33(39-31)37-19-6-9-23(66(51,52)53)22(15-19)42-44-29-25(68(57,58)59)13-16-12-24(67(54,55)56)28(27(35)26(16)30(29)45)43-41-17-4-7-20(8-5-17)65(48,49)50;;;;;/h1-9,12-15,45H,10-11,35H2,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H2,36,37,38,39,40);;;;;/q;5*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H27ClN10O19S6
Molecular Weight 1204.86
AlogP -12.93
Hydrogen Bond Acceptor 25.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 15.0
Polar Surface Area 491.42
Heavy Atoms 74.0

Cross References

Resources Reference
CAS NUMBER 80156-94-1
NORMAN SUSDAT
CONTENTS