EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4XS0A71UX2
EPA CompTox	DTXSID7069651

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4XS0A71UX2

EPA CompTox

DTXSID7069651


InChI Key	LOOYQSKMLPFZQX-UHFFFAOYSA-N
Smiles	CCCCOCCOC(=O)CCCCCCCC(=O)OCCOCCCC
InChI	InChI=1S/C21H40O6/c1-3-5-14-24-16-18-26-20(22)12-10-8-7-9-11-13-21(23)27-19-17-25-15-6-4-2/h3-19H2,1-2H3

InChI Key

LOOYQSKMLPFZQX-UHFFFAOYSA-N

Smiles

CCCCOCCOC(=O)CCCCCCCC(=O)OCCOCCCC

InChI

InChI=1S/C21H40O6/c1-3-5-14-24-16-18-26-20(22)12-10-8-7-9-11-13-21(23)27-19-17-25-15-6-4-2/h3-19H2,1-2H3

Property Name	Value
Molecular Formula	C21H40O6
Molecular Weight	388.28
AlogP	4.44
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	20.0
Polar Surface Area	71.06
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H40O6

Molecular Weight

388.28

AlogP

4.44

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

20.0

Polar Surface Area

71.06

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	63021-23-8
NORMAN SUSDAT
FDA SRS	4XS0A71UX2
PubChem	112982
ChemSpider	101262.0

Resources

Reference

CAS NUMBER

63021-23-8

NORMAN SUSDAT

FDA SRS

4XS0A71UX2

PubChem

112982

ChemSpider

101262.0

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

NONANEDIOIC ACID, BIS(2-BUTOXYETHYL) ESTER

Structure

Physicochemical Descriptors

Cross References