EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8R63Z23O99
EPA CompTox	DTXSID0066612

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8R63Z23O99

EPA CompTox

DTXSID0066612


InChI Key	QSSAKBZMXVUORV-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCC(=O)OCCOCCCC
InChI	InChI=1S/C22H44O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22(23)25-21-20-24-19-6-4-2/h3-21H2,1-2H3

InChI Key

QSSAKBZMXVUORV-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCC(=O)OCCOCCCC

InChI

InChI=1S/C22H44O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22(23)25-21-20-24-19-6-4-2/h3-21H2,1-2H3

Property Name	Value
Molecular Formula	C22H44O3
Molecular Weight	356.33
AlogP	6.83
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	20.0
Polar Surface Area	35.53
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H44O3

Molecular Weight

356.33

AlogP

6.83

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

20.0

Polar Surface Area

35.53

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	20441-70-7
NORMAN SUSDAT
FDA SRS	8R63Z23O99
PubChem	88540
ChemSpider	79887.0

Resources

Reference

CAS NUMBER

20441-70-7

NORMAN SUSDAT

FDA SRS

8R63Z23O99

PubChem

88540

ChemSpider

79887.0

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

HEXADECANOIC ACID, 2-BUTOXYETHYL ESTER

Structure

Physicochemical Descriptors

Cross References