1-AMINO-4-(3-(((3,6-DICHLOROPYRIDAZIN-4-YL)CARBONYL)AMINO)-2,4,6-TRIMETHYL-5-SULPHOANILINO)-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 96BB4C3CHD
EPA CompTox DTXSID80218085

Structure

InChI Key WPNCZPHIKSFVSG-UHFFFAOYSA-N
Smiles Cc1c(NC(=O)c2c(Cl)nnc(Cl)c2)c(C)c(c(C)c1Nc1c2C(=O)c3c(cccc3)C(=O)c2c(N)c(c1)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H21Cl2N5O9S2/c1-10-22(11(2)26(46(42,43)44)12(3)23(10)33-28(38)15-8-18(29)34-35-27(15)30)32-16-9-17(45(39,40)41)21(31)20-19(16)24(36)13-6-4-5-7-14(13)25(20)37/h4-9,32H,31H2,1-3H3,(H,33,38)(H,39,40,41)(H,42,43,44)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H21Cl2N5O9S2
Molecular Weight 705.02
AlogP 4.94
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 239.3
Heavy Atoms 46.0

Cross References

Resources Reference
CAS NUMBER 67846-54-2
NORMAN SUSDAT
FDA SRS 96BB4C3CHD
PubChem 105803
ChemSpider 95354.0
CONTENTS