DISODIUM 2-[4-[[1-[[(2-METHOXYPHENYL)AMINO]CARBONYL]-2-OXOPROPYL]AZO]-3-SULPHONATOPHENYL]-6-METHYLBENZOTHIAZOLE-7-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10889585

Structure

InChI Key WLDNGJFRVWQASY-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC=1C=CC=CC1OC)C(N=NC2=CC=C(C=C2S(=O)(=O)[O-])C3=NC=4C=CC(=C(C4S3)S(=O)(=O)[O-])C)C(=O)C
InChI
InChI=1/C25H22N4O9S3.2Na/c1-13-8-10-18-22(23(13)41(35,36)37)39-25(27-18)15-9-11-17(20(12-15)40(32,33)34)28-29-21(14(2)30)24(31)26-16-6-4-5-7-19(16)38-3;;/h4-12,21H,1-3H3,(H,26,31)(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H22N4O9S3
Molecular Weight 662.02
AlogP -2.43
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 210.9
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 10190-68-8
NORMAN SUSDAT
PubChem 25038
CONTENTS