BENZENESULFONIC ACID, 2,2'-(1,2-ETHENEDIYL)BIS[5-[[4-[(3-AMINO-3-OXOPROPYL)(2-HYDROXYETHYL)AMINO]-6-(PHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2070392

Structure

InChI Key FYHAKIYWVTVEOS-VAWYXSNFSA-N
Smiles NC(=O)CCN(CCO)c1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccccc5)nc(n4)N(CCO)CCC(N)=O)cc3S(O)(=O)=O)c(c2)S(O)(=O)=O)n1
InChI
InChI=1S/C42H46N14O10S2/c43-35(59)17-19-55(21-23-57)41-51-37(45-29-7-3-1-4-8-29)49-39(53-41)47-31-15-13-27(33(25-31)67(61,62)63)11-12-28-14-16-32(26-34(28)68(64,65)66)48-40-50-38(46-30-9-5-2-6-10-30)52-42(54-40)56(22-24-58)20-18-36(44)60/h1-16,25-26,57-58H,17-24H2,(H2,43,59)(H2,44,60)(H,61,62,63)(H,64,65,66)(H2,45,47,49,51,53)(H2,46,48,50,52,54)/b12-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H46N14O10S2
Molecular Weight 970.3
AlogP 2.83
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 20.0
Polar Surface Area 382.22
Heavy Atoms 68.0

Cross References

Resources Reference
CAS NUMBER 66085-71-0
NORMAN SUSDAT
PubChem 6437098
ChemSpider 4941682.0
CONTENTS