5-[[4-[[4-[[4-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHO-1-ANTHRYL)AMINO]-2-SULPHOPHENYL]AMINO]-6-(PHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]PHENYL]AZO]-2-HYDROXYBENZOIC ACID

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

Structure

InChI Key YBCFCHUWSLKEGT-UHFFFAOYSA-N
Smiles OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)Nc8nc(Nc3ccccc3)nc(Nc7ccc(Nc6cc(c(N)c5C(=O)c4ccccc4C(=O)c56)S(O)(=O)=O)cc7S(O)(=O)=O)n8
InChI
InChI=1/C42H30N10O11S2/c43-36-33(65(61,62)63)20-30(34-35(36)38(55)27-9-5-4-8-26(27)37(34)54)44-24-14-16-29(32(19-24)64(58,59)60)47-42-49-40(45-21-6-2-1-3-7-21)48-41(50-42)46-22-10-12-23(13-11-22)51-52-25-15-17-31(53)28(18-25)39(56)57/h1-20,44,53H,43H2,(H,56,57)(H,58,59,60)(H,61,62,63)(H3,45,46,47,48,49,50)

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H30N10O11S2
Molecular Weight 914.15
AlogP 6.36
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 11.0
Polar Surface Area 344.4
Heavy Atoms 65.0

Cross References

Resources Reference
CAS NUMBER 62572-84-3
NORMAN SUSDAT
CONTENTS