2-ANTHRACENESULFONIC ACID, 1-AMINO-4-((3-((4-CHLORO-6-((4-((2-(SULFOOXY)ETHYL)SULFONYL)PHENYL)AMINO)-1,3,5-TRIAZIN-2-YL)AMINO)-2,4,6-TRIMETHYL-5-SULFOPHENYL)AMINO)-9,10-DIHYDRO-9,10-DIOXO-, POTASSIUM SODIUM SALT

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50240813

Structure

InChI Key QROLPAZTPZXWHY-UHFFFAOYSA-K
Smiles [Na+].[K+].Cc1c(Nc2c3C(=O)c4ccccc4C(=O)c3c(N)c(c2)S(=O)(=O)O)c(C)c(c(C)c1Nc1nc(Nc2ccc(cc2)S(=O)(=O)CCOS(=O)(=O)O)nc(Cl)n1)S(=O)(=O)O
InChI
InChI=1S/C34H30ClN7O14S4.K.2Na/c1-15-27(38-22-14-23(58(47,48)49)26(36)25-24(22)29(43)20-6-4-5-7-21(20)30(25)44)16(2)31(59(50,51)52)17(3)28(15)39-34-41-32(35)40-33(42-34)37-18-8-10-19(11-9-18)57(45,46)13-12-56-60(53,54)55;;;/h4-11,14,38H,12-13,36H2,1-3H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,37,39,40,41,42);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H30Cl1N7O14S4
Molecular Weight 1004.96
AlogP -6.47
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 353.12
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 94157-80-9
NORMAN SUSDAT
PubChem 44148016
ChemSpider 21166939.0
CONTENTS