TRISODIUM 3-[4-[[5-[(4-AMINO-6-CHLORO-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 DTXSID90889604

Structure

InChI Key AAMYCVULITZDFH-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC=3N=C(Cl)N=C(N3)N)C=4C=C5C(C=CC=C5S(=O)(=O)[O-])=C(C4)S(=O)(=O)[O-]
InChI
InChI=1/C23H18ClN9O10S3.3Na/c1-10-19(31-30-15-7-11(5-6-17(15)45(38,39)40)26-23-28-21(24)27-22(25)29-23)20(34)33(32-10)12-8-14-13(18(9-12)46(41,42)43)3-2-4-16(14)44(35,36)37;;;/h2-9,19H,1H3,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H3,25,26,27,28,29);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H18ClN9O10S3
Molecular Weight 776.95
AlogP -8.14
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 309.67
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 13305-94-7
NORMAN SUSDAT
PubChem 166791
CONTENTS