4-[[4-CHLORO-6-[(4-SULPHOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-[[1-(2,5-DICHLORO-4-SULPHOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]BENZENESULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80884941

Structure

InChI Key SDNMRBNQFIJFSV-UHFFFAOYSA-N
Smiles O=C1N(N=C(C)C1N=NC2=CC(=CC=C2S(=O)(=O)O)NC=3N=C(Cl)N=C(N3)NC4=CC=C(C=C4)S(=O)(=O)O)C5=CC(Cl)=C(C=C5Cl)S(=O)(=O)O
InChI
InChI=1/C25H18Cl3N9O10S3/c1-11-21(22(38)37(36-11)18-9-16(27)20(10-15(18)26)50(45,46)47)35-34-17-8-13(4-7-19(17)49(42,43)44)30-25-32-23(28)31-24(33-25)29-12-2-5-14(6-3-12)48(39,40)41/h2-10,21H,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,29,30,31,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H18Cl3N9O10S3
Molecular Weight 804.94
AlogP 4.36
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 9.0
Polar Surface Area 286.46
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 16893-48-4
NORMAN SUSDAT
PubChem 86090
CONTENTS