SODIUM 1-AMINO-4-[3-[[(2,3-DICHLORO-6-QUINOXALINYL)SULPHONYL]SULPHAMOYL]-2,6-DIMETHYLPHENYL]AMINO-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID70242899

Structure

InChI Key ACUPDXXDRCXYOM-UHFFFAOYSA-M
Smiles [Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC=4C(=CC=C(C4C)S(=O)(=O)NS(=O)(=O)C=5C=CC6=NC(Cl)=C(Cl)N=C6C5)C
InChI
InChI=1/C30H21Cl2N5O9S3.Na/c1-13-7-10-21(48(42,43)37-47(40,41)15-8-9-18-19(11-15)36-30(32)29(31)35-18)14(2)26(13)34-20-12-22(49(44,45)46)25(33)24-23(20)27(38)16-5-3-4-6-17(16)28(24)39;/h3-12,34,37H,33H2,1-2H3,(H,44,45,46);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H21Cl2N5O9S3
Molecular Weight 782.97
AlogP 1.23
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 235.48
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 97375-13-8
NORMAN SUSDAT
PubChem 3024842
CONTENTS