EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID3067287

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID3067287


InChI Key	ZWYAVGUHWPLBGT-UHFFFAOYSA-N
Smiles	CC(C)CCCCCOC(=O)CCCCCCCCC(=O)OCCCCCC(C)C
InChI	InChI=1S/C26H50O4/c1-23(2)17-11-9-15-21-29-25(27)19-13-7-5-6-8-14-20-26(28)30-22-16-10-12-18-24(3)4/h23-24H,5-22H2,1-4H3

InChI Key

ZWYAVGUHWPLBGT-UHFFFAOYSA-N

Smiles

CC(C)CCCCCOC(=O)CCCCCCCCC(=O)OCCCCCC(C)C

InChI

InChI=1S/C26H50O4/c1-23(2)17-11-9-15-21-29-25(27)19-13-7-5-6-8-14-20-26(28)30-22-16-10-12-18-24(3)4/h23-24H,5-22H2,1-4H3

Property Name	Value
Molecular Formula	C26H50O4
Molecular Weight	426.37
AlogP	7.63
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	21.0
Polar Surface Area	52.6
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C26H50O4

Molecular Weight

426.37

AlogP

7.63

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

21.0

Polar Surface Area

52.6

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	27214-90-0
NORMAN SUSDAT
PubChem	117949
ChemSpider	68042.0

Resources

Reference

CAS NUMBER

27214-90-0

NORMAN SUSDAT

PubChem

117949

ChemSpider

68042.0

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

DECANEDIOIC ACID, DIISOOCTYL ESTER

Structure

Physicochemical Descriptors

Cross References