DIHYDROGEN 3-[[4-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-2-SULPHONATOPHENYL]AMINO]-7-[ETHYL[(3-SULPHONATOPHENYL)METHYL]AMINO]-5-(4-METHOXY-3-SULPHONATOPHENYL)PHENAZINIUM

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30204332

Structure

InChI Key ALKRMTFICZQUIM-UHFFFAOYSA-L
Smiles O=S(=O)([O-])C=1C=CC=C(C1)CN(C=2C=CC3=NC=4C=CC(=CC4[N+](C=5C=CC(OC)=C(C5)S(=O)(=O)[O-])=C3C2)NC6=CC=C(C=C6S(=O)(=O)[O-])NC=7N=C(Cl)N=C(Cl)N7)CC
InChI
InChI=1/C37H30Cl2N8O10S3/c1-3-46(20-21-5-4-6-26(15-21)58(48,49)50)24-9-13-28-31(18-24)47(25-10-14-32(57-2)34(19-25)60(54,55)56)30-16-22(7-11-27(30)42-28)40-29-12-8-23(17-33(29)59(51,52)53)41-37-44-35(38)43-36(39)45-37/h4-19H,3,20H2,1-2H3,(H4,41,42,43,44,45,48,49,50,51,52,53,54,55,56)/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H31Cl2N8O10S3
Molecular Weight 910.05
AlogP 2.92
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 273.08
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 55772-05-9
NORMAN SUSDAT
CONTENTS