TRISODIUM 2-[[6-[(5-CHLORO-2,6-DIFLUOROPYRIMIDIN-4-YL)AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]TOLUENE-3,5-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID40890028

Structure

InChI Key IUUGODBEMSMQCX-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C(C(N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC=4N=C(F)N=C(F)C4Cl)=C(C1)S(=O)(=O)[O-])C
InChI
InChI=1/C21H14ClF2N5O10S3.3Na/c1-8-4-11(40(31,32)33)7-14(42(37,38)39)16(8)28-29-17-13(41(34,35)36)6-9-5-10(2-3-12(9)18(17)30)25-20-15(22)19(23)26-21(24)27-20;;;/h2-7,30H,1H3,(H,25,26,27)(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H14ClF2N5O10S3
Molecular Weight 730.9
AlogP -5.83
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 254.36
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 69121-15-9
NORMAN SUSDAT
PubChem 172388
CONTENTS