TRISODIUM 3-[4-[[5-[[4-FLUORO-6-[(O-TOLYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHONATOPHENYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]NAPHTHALENE-1,5-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50890039

Structure

InChI Key ZRTOSNXWFXLLCA-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC3=NC(F)=NC(=N3)NC=4C=CC=CC4C)C=5C=C6C(C=CC=C6S(=O)(=O)[O-])=C(C5)S(=O)(=O)[O-]
InChI
InChI=1/C30H24FN9O10S3.3Na/c1-15-6-3-4-8-21(15)33-30-35-28(31)34-29(36-30)32-17-10-11-24(52(45,46)47)22(12-17)37-38-26-16(2)39-40(27(26)41)18-13-20-19(25(14-18)53(48,49)50)7-5-9-23(20)51(42,43)44;;;/h3-14,26H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,32,33,34,35,36);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H24FN9O10S3
Molecular Weight 851.03
AlogP -6.6
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 298.18
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 69929-13-1
NORMAN SUSDAT
PubChem 166092
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