DISODIUM 1-AMINO-4-[[3-[[4-CHLORO-6-(2-ETHOXYETHOXY)-1,3,5-TRIAZIN-2-YL]AMINO]-2,4,6-TRIMETHYL-5-SULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30890057

Structure

InChI Key ALOIVEFCEAUYNJ-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=C(C(NC=5N=C(Cl)N=C(N5)OCCOCC)=C(C(=C4C)S(=O)(=O)[O-])C)C)=C13)S(=O)(=O)[O-]
InChI
InChI=1/C30H29ClN6O10S2.2Na/c1-5-46-10-11-47-30-36-28(31)35-29(37-30)34-24-13(2)23(14(3)27(15(24)4)49(43,44)45)33-18-12-19(48(40,41)42)22(32)21-20(18)25(38)16-8-6-7-9-17(16)26(21)39;;/h6-9,12,33H,5,10-11,32H2,1-4H3,(H,40,41,42)(H,43,44,45)(H,34,35,36,37);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H29ClN6O10S2
Molecular Weight 776.07
AlogP -3.05
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 258.98
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 70210-27-4
NORMAN SUSDAT
PubChem 172489
CONTENTS