2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-3-[[4-(AMINOSULFONYL)PHENYL]AZO]-6-[[5-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]-2-SULFOPHENYL]AZO]-5-HYDROXY-, TRISODIUM SALT

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID9072810

Structure

InChI Key WAADIRALQLGNHV-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=C1N=NC2=C(O)C=3C(C=C2S(=O)(=O)[O-])=CC(=C(N=NC4=CC=C(C=C4)S(=O)(=O)N)C3N)S(=O)(=O)[O-])NC=5N=C(F)N=C(F)C5Cl
InChI
InChI=1/C26H18ClF2N9O12S4.3Na/c27-19-24(28)33-26(29)34-25(19)32-12-3-6-15(52(42,43)44)14(9-12)36-38-22-17(54(48,49)50)8-10-7-16(53(45,46)47)21(20(30)18(10)23(22)39)37-35-11-1-4-13(5-2-11)51(31,40)41;;;/h1-9,39H,30H2,(H2,31,40,41)(H,32,33,34)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H18ClF2N9O12S4
Molecular Weight 914.91
AlogP -6.07
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 368.49
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 75199-18-7
NORMAN SUSDAT
PubChem 135666582
CONTENTS