DISODIUM 1-AMINO-4-[[3-[[(3,6-DICHLORO-4-PYRIDAZINYL)CARBONYL]AMINO]-2-METHYL-5-SULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID60240228

Structure

InChI Key KJEMTYTWBBEVOC-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC=1C=C(C=C(NC=2C=C(C(N)=C3C(=O)C=4C=CC=CC4C(=O)C23)S(=O)(=O)[O-])C1C)S(=O)(=O)[O-])C5=CC(Cl)=NN=C5Cl
InChI
InChI=1/C26H17Cl2N5O9S2.2Na/c1-10-15(6-11(43(37,38)39)7-16(10)31-26(36)14-8-19(27)32-33-25(14)28)30-17-9-18(44(40,41)42)22(29)21-20(17)23(34)12-4-2-3-5-13(12)24(21)35;;/h2-9,30H,29H2,1H3,(H,31,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H17Cl2N5O9S2
Molecular Weight 720.95
AlogP -3.21
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 244.96
Heavy Atoms 46.0

Cross References

Resources Reference
CAS NUMBER 94021-07-5
NORMAN SUSDAT
PubChem 3085749
CONTENTS