EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0ZH75194U0
EPA CompTox	DTXSID2061515

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0ZH75194U0

EPA CompTox

DTXSID2061515


InChI Key	QGBRLVONZXHAKJ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCC(=O)OC
InChI	InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-20H2,1-2H3

InChI Key

QGBRLVONZXHAKJ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCC(=O)OC

InChI

InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-20H2,1-2H3

Property Name	Value
Molecular Formula	C21H42O2
Molecular Weight	326.32
AlogP	7.2
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	18.0
Polar Surface Area	26.3
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H42O2

Molecular Weight

326.32

AlogP

7.2

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

18.0

Polar Surface Area

26.3

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	1120-28-1
NORMAN SUSDAT
FDA SRS	0ZH75194U0
PubChem	14259
ChemSpider	13621.0

Resources

Reference

CAS NUMBER

1120-28-1

NORMAN SUSDAT

FDA SRS

0ZH75194U0

PubChem

14259

ChemSpider

13621.0

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

METHYL ARACHIDATE

Structure

Physicochemical Descriptors

Cross References