EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	9O691KKR2A
EPA CompTox	DTXSID0060779

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

9O691KKR2A

EPA CompTox

DTXSID0060779


InChI Key	ZVUNTIMPQCQCAQ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCC
InChI	InChI=1S/C26H50O4/c1-3-5-7-9-11-13-15-17-19-21-25(27)29-23-24-30-26(28)22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3

InChI Key

ZVUNTIMPQCQCAQ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCC

InChI

InChI=1S/C26H50O4/c1-3-5-7-9-11-13-15-17-19-21-25(27)29-23-24-30-26(28)22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3

Property Name	Value
Molecular Formula	C26H50O4
Molecular Weight	426.37
AlogP	7.91
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	23.0
Polar Surface Area	52.6
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C26H50O4

Molecular Weight

426.37

AlogP

7.91

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

23.0

Polar Surface Area

52.6

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	624-04-4
NORMAN SUSDAT
FDA SRS	9O691KKR2A
PubChem	69348
ChemSpider	62557.0

Resources

Reference

CAS NUMBER

624-04-4

NORMAN SUSDAT

FDA SRS

9O691KKR2A

PubChem

69348

ChemSpider

62557.0

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

DODECANOIC ACID, 1,2-ETHANEDIYL ESTER

Structure

Physicochemical Descriptors

Cross References