1,2,4-BENZENETRICARBOXYLIC ACID, MONODECYL MONOOCTYL ESTER

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50885602

Structure

InChI Key YAPOOHVHUYCFQF-UHFFFAOYSA-N
Smiles O=C(O)C1=CC=C(C(=O)OCCCCCCCCCC)C(=C1)C(=O)OCCCCCCCC
InChI
InChI=1S/C27H42O6/c1-3-5-7-9-11-12-14-16-20-33-27(31)24-21-22(25(28)29)17-18-23(24)26(30)32-19-15-13-10-8-6-4-2/h17-18,21H,3-16,19-20H2,1-2H3,(H,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H42O6
Molecular Weight 462.3
AlogP 7.2
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 19.0
Polar Surface Area 89.9
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 34870-88-7
NORMAN SUSDAT
PubChem 21119788
CONTENTS