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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZUN7L1ADIE
EPA CompTox DTXSID8062814

Structure

InChI Key HNJRBCJUHORNHV-UHFFFAOYSA-N
Smiles [O-]S(=O)(=O)c1c(/C=C/c2c(cc(NN=C3C=CC(=O)C=C3)cc2)S(=O)(=O)[O-])ccc(NN=C2C=CC(=O)C=C2)c1
InChI
InChI=1S/C26H20N4O8S2/c31-23-11-7-19(8-12-23)27-29-21-5-3-17(25(15-21)39(33,34)35)1-2-18-4-6-22(16-26(18)40(36,37)38)30-28-20-9-13-24(32)14-10-20/h1-16,29-30H,(H,33,34,35)(H,36,37,38)/b2-1+

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H20N4O8S2
Molecular Weight 580.07
AlogP 3.28
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 191.66
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 3051-11-4
NORMAN SUSDAT
FDA SRS ZUN7L1ADIE
ChemSpider 4575465.0
CONTENTS