DISODIUM 1-AMINO-4-[[4-[[[(2,3-DICHLORO-6-QUINOXALINYL)CARBONYL]METHYLAMINO]METHYL]-2-SULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID20890405

Structure

InChI Key IBADSEDLTLTLAF-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=CC=C(C=C4S(=O)(=O)[O-])CNCC(=O)C=5C=CC6=NC(Cl)=C(Cl)N=C6C5)=C13)S(=O)(=O)[O-]
InChI
InChI=1/C31H21Cl2N5O9S2.2Na/c32-30-31(33)38-20-10-15(6-8-18(20)37-30)22(39)13-35-12-14-5-7-19(23(9-14)48(42,43)44)36-21-11-24(49(45,46)47)27(34)26-25(21)28(40)16-3-1-2-4-17(16)29(26)41;;/h1-11,35-36H,12-13,34H2,(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H21Cl2N5O9S2
Molecular Weight 784.98
AlogP -2.17
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 241.47
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 83399-87-5
NORMAN SUSDAT
PubChem 21124214
CONTENTS