TETRASODIUM 2,2'-[(1,4-DIOXO-2-BUTENE-1,4-DIYL)BIS[IMINO(2-METHYL-4,1-PHENYLENE)AZO]]BIS[5-[(4-SULPHONATOPHENYL)AZO]BENZENESULPHONATE]

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30890214

Structure

InChI Key GDLMSXBTFNDZNS-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C(C=CC(=O)NC1=CC=C(N=NC2=CC=C(N=NC3=CC=C(C=C3)S(=O)(=O)[O-])C=C2S(=O)(=O)[O-])C(=C1)C)NC4=CC=C(N=NC5=CC=C(N=NC6=CC=C(C=C6)S(=O)(=O)[O-])C=C5S(=O)(=O)[O-])C(=C4)C
InChI
InChI=1/C42H34N10O14S4.4Na/c1-25-21-29(7-15-35(25)49-51-37-17-9-31(23-39(37)69(61,62)63)47-45-27-3-11-33(12-4-27)67(55,56)57)43-41(53)19-20-42(54)44-30-8-16-36(26(2)22-30)50-52-38-18-10-32(24-40(38)70(64,65)66)48-46-28-5-13-34(14-6-28)68(58,59)60;;;;/h3-24H,1-2H3,(H,43,53)(H,44,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H34N10O14S4
Molecular Weight 1118.04
AlogP -3.27
Hydrogen Bond Acceptor 22.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 16.0
Polar Surface Area 385.88
Heavy Atoms 74.0

Cross References

Resources Reference
CAS NUMBER 72252-60-9
NORMAN SUSDAT
PubChem 166273
CONTENTS