1H-PYRROLE-2,5-DIONE, 1,1'-(1,6-HEXANEDIYL)BIS-

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XC3NMJ9SCH
EPA CompTox DTXSID3073343

Structure

InChI Key PYVHLZLQVWXBDZ-UHFFFAOYSA-N
Smiles O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O
InChI
InChI=1S/C14H16N2O4/c17-11-5-6-12(18)15(11)9-3-1-2-4-10-16-13(19)7-8-14(16)20/h5-8H,1-4,9-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H16N2O4
Molecular Weight 276.11
AlogP 0.4
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 74.76
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 4856-87-5
NORMAN SUSDAT
FDA SRS XC3NMJ9SCH
PubChem 20992
ChemSpider 19746.0
CONTENTS