DISODIUM 1-AMINO-4-[[4-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]PHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENEDISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID70992948

Structure

InChI Key IBCCVASLTUHECI-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C1C(=CC(C3(N)S(=O)(=O)[O-])S(=O)(=O)[O-])NC4=CC=C(C=C4)NC=5N=C(Cl)N=C(Cl)N5
InChI
InChI=1/C23H16Cl2N6O8S2.2Na/c24-20-29-21(25)31-22(30-20)28-11-7-5-10(6-8-11)27-14-9-15(40(34,35)36)23(26,41(37,38)39)17-16(14)18(32)12-3-1-2-4-13(12)19(17)33;;/h1-9,15,27H,26H2,(H,34,35,36)(H,37,38,39)(H,28,29,30,31);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H16Cl2N6O8S2
Molecular Weight 681.95
AlogP -4.27
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 237.29
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 72213-82-2
NORMAN SUSDAT
PubChem 20846331
CONTENTS