DISODIUM 1-AMINO-9,10-DIHYDRO-9,10-DIOXO-4-[[4-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AMINO]ANTHRACENE-2-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID90936440

Structure

InChI Key JALBGZPFNQMHSM-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)[O-]
InChI
InChI=1/C22H18N2O11S3.2Na/c23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-4-2-1-3-14(15)21(18)25)24-12-5-7-13(8-6-12)36(27,28)10-9-35-38(32,33)34;;/h1-8,11,24H,9-10,23H2,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18N2O11S3
Molecular Weight 625.97
AlogP -5.05
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 229.96
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 16102-99-1
NORMAN SUSDAT
PubChem 11970386
CONTENTS