EcoDrugPlus


Keyword(s):	Plastic additives ; Drinking Water Chemicals ; Food Contact Chemicals
Molecule Category	Free-form

Keyword(s):

Plastic additives ; Drinking Water Chemicals ; Food Contact Chemicals

Molecule Category

Free-form


InChI Key	OIPULUQKRXSPPS-UHFFFAOYSA-N
Smiles	O=C(OCC(O)C(O)C(OC(=O)CCCCCCCCCCCCCCCCC)C(O)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
InChI	InChI=1/C60H116O9/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(63)67-52-54(61)59(66)60(69-58(65)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)55(62)53-68-57(64)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54-55,59-62,66H,4-53H2,1-3H3

InChI Key

OIPULUQKRXSPPS-UHFFFAOYSA-N

Smiles

O=C(OCC(O)C(O)C(OC(=O)CCCCCCCCCCCCCCCCC)C(O)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC

InChI

InChI=1/C60H116O9/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(63)67-52-54(61)59(66)60(69-58(65)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)55(62)53-68-57(64)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54-55,59-62,66H,4-53H2,1-3H3

Property Name	Value
Molecular Formula	C60H116O9
Molecular Weight	980.86
AlogP	16.85
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	56.0
Polar Surface Area	139.59
Heavy Atoms	69.0

Property Name

Value

Molecular Formula

C60H116O9

Molecular Weight

980.86

AlogP

16.85

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

56.0

Polar Surface Area

139.59

Heavy Atoms

69.0

Resources	Reference
NORMAN SUSDAT
PubChem	73555665

Resources

Reference

NORMAN SUSDAT

PubChem

73555665

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

[2,3,5-TRIHYDROXY-4,6-DI(OCTADECANOYLOXY)HEXYL] OCTADECANOATE

Structure

Physicochemical Descriptors

Cross References