2-ANTHRACENESULFONIC ACID, 4,4'-[METHYLENEBIS(4,1-PHENYLENEIMINO)]BIS[1-AMINO-9,10-DIHYDRO-9,10-DIOXO-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7067619

Structure

InChI Key FXFJDZPYMDXPPM-UHFFFAOYSA-N
Smiles Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2ccc(Cc3ccc(Nc4cc(c(N)c5c4C(=O)c4ccccc4C5=O)S(=O)(=O)O)cc3)cc2)cc1S(=O)(=O)O
InChI
InChI=1S/C41H28N4O10S2/c42-36-30(56(50,51)52)18-28(32-34(36)40(48)26-7-3-1-5-24(26)38(32)46)44-22-13-9-20(10-14-22)17-21-11-15-23(16-12-21)45-29-19-31(57(53,54)55)37(43)35-33(29)39(47)25-6-2-4-8-27(25)41(35)49/h1-16,18-19,44-45H,17,42-43H2,(H,50,51,52)(H,53,54,55)

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H28N4O10S2
Molecular Weight 800.12
AlogP 5.97
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 253.12
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 31353-92-1
NORMAN SUSDAT
PubChem 117646
ChemSpider 105134.0
CONTENTS