1-AMINO-9,10-DIHYDRO-4-((4-((METHYL((4-METHYLPHENYL)SULPHONYL)AMINO)METHYL)PHENYL)AMINO)-9,10-DIOXOANTHRACENE-2-SULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40170918

Structure

InChI Key BUXGNIRDPOLYKO-UHFFFAOYSA-N
Smiles CN(Cc1ccc(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(N)c(c2)S(=O)(=O)O)cc1)S(=O)(=O)c1ccc(C)cc1
InChI
InChI=1S/C29H25N3O7S2/c1-17-7-13-20(14-8-17)40(35,36)32(2)16-18-9-11-19(12-10-18)31-23-15-24(41(37,38)39)27(30)26-25(23)28(33)21-5-3-4-6-22(21)29(26)34/h3-15,31H,16,30H2,1-2H3,(H,37,38,39)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H25N3O7S2
Molecular Weight 591.11
AlogP 4.16
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 163.94
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 18013-23-5
NORMAN SUSDAT
PubChem 87400
ChemSpider 78682.0
CONTENTS