EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9D0TU0RR8Z
EPA CompTox	DTXSID6044802

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9D0TU0RR8Z

EPA CompTox

DTXSID6044802


InChI Key	KZBSIGKPGIZQJQ-UHFFFAOYSA-N
Smiles	CCCCOCCOC(=O)CCCCCCCCC(=O)OCCOCCCC
InChI	InChI=1S/C22H42O6/c1-3-5-15-25-17-19-27-21(23)13-11-9-7-8-10-12-14-22(24)28-20-18-26-16-6-4-2/h3-20H2,1-2H3

InChI Key

KZBSIGKPGIZQJQ-UHFFFAOYSA-N

Smiles

CCCCOCCOC(=O)CCCCCCCCC(=O)OCCOCCCC

InChI

InChI=1S/C22H42O6/c1-3-5-15-25-17-19-27-21(23)13-11-9-7-8-10-12-14-22(24)28-20-18-26-16-6-4-2/h3-20H2,1-2H3

Property Name	Value
Molecular Formula	C22H42O6
Molecular Weight	402.3
AlogP	4.83
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	21.0
Polar Surface Area	71.06
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H42O6

Molecular Weight

402.3

AlogP

4.83

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

21.0

Polar Surface Area

71.06

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	141-19-5
NORMAN SUSDAT
FDA SRS	9D0TU0RR8Z
PubChem	67329
ChemSpider	60660.0

Resources

Reference

CAS NUMBER

141-19-5

NORMAN SUSDAT

FDA SRS

9D0TU0RR8Z

PubChem

67329

ChemSpider

60660.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

BIS(2-BUTOXYETHYL) DECANEDIOATE

Structure

Physicochemical Descriptors

Cross References