DISODIUM 4,4'-BIS[[4-AMINO-6-[(2-HYDROXYETHYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30889688

Structure

InChI Key QHBWLNCWLAEYIE-SEPHDYHBSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)[O-])NC3=NC(=NC(=N3)NCCO)N)NC4=NC(=NC(=N4)NCCO)N
InChI
InChI=1/C24H28N12O8S2.2Na/c25-19-31-21(27-7-9-37)35-23(33-19)29-15-5-3-13(17(11-15)45(39,40)41)1-2-14-4-6-16(12-18(14)46(42,43)44)30-24-34-20(26)32-22(36-24)28-8-10-38;;/h1-6,11-12,37-38H,7-10H2,(H,39,40,41)(H,42,43,44)(H4,25,27,29,31,33,35)(H4,26,28,30,32,34,36);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H28N12O8S2
Molecular Weight 720.12
AlogP -9.15
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 10.0
Polar Surface Area 346.74
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 25295-51-6
NORMAN SUSDAT
PubChem 6440975
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