DIHYDROGEN 3-[[4-[(4-CHLORO-6-METHOXY-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 DTXSID90204333

Structure

InChI Key UOEOXEFTLMDOED-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(N7)OC)CC
InChI
InChI=1/C38H33ClN8O11S3/c1-4-46(21-22-6-5-7-27(16-22)59(48,49)50)25-10-14-29-32(19-25)47(26-11-15-33(57-2)35(20-26)61(54,55)56)31-17-23(8-12-28(31)42-29)40-30-13-9-24(18-34(30)60(51,52)53)41-37-43-36(39)44-38(45-37)58-3/h5-20H,4,21H2,1-3H3,(H4,41,42,43,44,45,48,49,50,51,52,53,54,55,56)/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H34ClN8O11S3
Molecular Weight 906.1
AlogP 2.28
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 282.31
Heavy Atoms 61.0

Cross References

Resources Reference
CAS NUMBER 55772-12-8
NORMAN SUSDAT
CONTENTS