PENTAPOTASSIUM 3-((9,10-BIS(SULPHONATOOXY)-1-ANTHRYL)AMINO)ANTHRA(2,1,9-MNA)NAPHTH(2,3-H)ACRIDINE-5,10,15-TRIYL TRIS(SULPHATE)

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID90234615

Structure

InChI Key LOKPUPKFAXKLQF-UHFFFAOYSA-I
Smiles [K+].[K+].[K+].[K+].[K+].[O-]S(=O)(=O)Oc1c2ccccc2c(OS(=O)(=O)[O-])c2c3nc4ccc5c6ccc(Nc7cccc8c7c(OS(=O)(=O)[O-])c7ccccc7c8OS(=O)(=O)[O-])cc6c(OS(=O)(=O)[O-])c6ccc(c3ccc12)c4c56
InChI
InChI=1S/C45H26N2O20S5/c48-68(49,50)63-41-26-6-1-3-8-28(26)44(66-71(57,58)59)38-30(41)10-5-11-34(38)46-21-12-13-22-23-18-19-35-37-24(14-16-31(36(23)37)43(33(22)20-21)65-70(54,55)56)25-15-17-32-39(40(25)47-35)45(67-72(60,61)62)29-9-4-2-7-27(29)42(32)64-69(51,52)53/h1-20,46H,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H26N2O20S5
Molecular Weight 1073.97
AlogP 8.55
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 12.0
Polar Surface Area 342.92
Heavy Atoms 72.0

Cross References

Resources Reference
CAS NUMBER 85409-34-3
NORMAN SUSDAT
PubChem 159601
ChemSpider 140328.0
CONTENTS