TRISODIUM 7-[[2-[(AMINOCARBONYL)AMINO]-4-[[4-CHLORO-6-(1-METHYLETHOXY)-1,3,5-TRIAZIN-2-YL]AMINO]PHENYL]AZO]NAPHTHALENE-1,3,6-TRISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID70890056

Structure

InChI Key VGXADPOLEBTNLQ-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C(N)NC1=CC(=CC=C1N=NC=2C=C3C(C=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])NC=4N=C(Cl)N=C(N4)OC(C)C
InChI
InChI=1/C23H21ClN8O11S3.3Na/c1-10(2)43-23-29-20(24)28-22(30-23)26-12-3-4-15(16(7-12)27-21(25)33)31-32-17-9-14-11(6-19(17)46(40,41)42)5-13(44(34,35)36)8-18(14)45(37,38)39;;;/h3-10H,1-2H3,(H3,25,27,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,26,28,29,30);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H21ClN8O11S3
Molecular Weight 781.96
AlogP -7.18
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 315.59
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 70210-26-3
NORMAN SUSDAT
PubChem 172488
CONTENTS