HEXASODIUM 7,7'-[1,4-PHENYLENEBIS[IMINO(6-CHLORO-1,3,5-TRIAZINE-4,2-DIYL)IMINO[2-[(AMINOCARBONYL)AMINO]-4,1-PHENYLENE]AZO]]BIS(NAPHTHALENE-1,3,6-TRISULPHONATE)

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID80890042

Structure

InChI Key OSHPPLKDLUFFQM-UHFFFAOYSA-H
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O=C(N)NC1=CC(=CC=C1N=NC=2C=C3C(C=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])NC=4N=C(Cl)N=C(N4)NC5=CC=C(C=C5)NC6=NC(Cl)=NC(=N6)NC7=CC=C(N=NC=8C=C9C(C=C(C=C9S(=O)(=O)[O-])S(=O)(=O)[O-])=CC8S(=O)(=O)[O-])C(=C7)NC(=O)N
InChI
InChI=1/C46H34Cl2N18O20S6.6Na/c47-39-57-43(61-45(59-39)53-23-5-7-29(31(13-23)55-41(49)67)63-65-33-17-27-19(11-37(33)91(81,82)83)9-25(87(69,70)71)15-35(27)89(75,76)77)51-21-1-2-22(4-3-21)52-44-58-40(48)60-46(62-44)54-24-6-8-30(32(14-24)56-42(50)68)64-66-34-18-28-20(12-38(34)92(84,85)86)10-26(88(72,73)74)16-36(28)90(78,79)80;;;;;;/h1-18H,(H3,49,55,67)(H3,50,56,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H2,51,53,57,59,61)(H2,52,54,58,60,62);;;;;;/q;6*+1/p-6

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H34Cl2N18O20S6
Molecular Weight 1551.88
AlogP -14.13
Hydrogen Bond Acceptor 32.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 18.0
Polar Surface Area 636.78
Heavy Atoms 98.0

Cross References

Resources Reference
CAS NUMBER 70161-15-8
NORMAN SUSDAT
CONTENTS