TRISODIUM 5-[[4-CHLORO-6-[[3-[[1-(2,5-DICHLORO-4-SULPHONATOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-4-SULPHONATOPHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]NAPHTHALENE-2-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID601006360

Structure

InChI Key NQGVOSFNUGKNHU-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC3=NC(Cl)=NC(=N3)NC4=CC=CC5=CC(=CC=C54)S(=O)(=O)[O-])C6=CC(Cl)=C(C=C6Cl)S(=O)(=O)[O-]
InChI
InChI=1/C29H20Cl3N9O10S3.3Na/c1-13-25(26(42)41(40-13)22-11-19(31)24(12-18(22)30)54(49,50)51)39-38-21-10-15(5-8-23(21)53(46,47)48)33-28-35-27(32)36-29(37-28)34-20-4-2-3-14-9-16(52(43,44)45)6-7-17(14)20;;;/h2-12,25H,1H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,33,34,35,36,37);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H20Cl3N9O10S3
Molecular Weight 920.9
AlogP -5.08
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 298.18
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 85750-16-9
NORMAN SUSDAT
PubChem 11970997
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