1-AMINO-4-((4-AMINO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AMINO)-9,10-DIHYDRO-9,10-DIOXOANTHRACENESULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60916395

Structure

InChI Key RHXWLDRGSCWNOU-UHFFFAOYSA-N
Smiles O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(N)C13)NC4=CCC(N)(C=5C(=O)C=6C=CC=CC6C(=O)C45)S(=O)(=O)O
InChI
InChI=1/C28H19N3O7S/c29-17-9-10-18(21-20(17)24(32)13-5-1-2-6-14(13)25(21)33)31-19-11-12-28(30,39(36,37)38)23-22(19)26(34)15-7-3-4-8-16(15)27(23)35/h1-11,31H,12,29-30H2,(H,36,37,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H19N3O7S
Molecular Weight 541.09
AlogP 2.66
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 186.72
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 94133-45-6
NORMAN SUSDAT
CONTENTS