1,2-DIBENZYL HYDROGEN BENZENE-1,2,4-TRICARBOXYLATE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50886957

Structure

InChI Key DCFMBJGEQFRYCO-UHFFFAOYSA-N
Smiles O=C(O)C1=CC=C(C(=O)OCC=2C=CC=CC2)C(=C1)C(=O)OCC=3C=CC=CC3
InChI
InChI=1/C23H18O6/c24-21(25)18-11-12-19(22(26)28-14-16-7-3-1-4-8-16)20(13-18)23(27)29-15-17-9-5-2-6-10-17/h1-13H,14-15H2,(H,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H18O6
Molecular Weight 390.11
AlogP 4.1
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 89.9
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 67846-10-0
NORMAN SUSDAT
PubChem 105788
CONTENTS