EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	201TK826D9
EPA CompTox	DTXSID50212055

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

201TK826D9

EPA CompTox

DTXSID50212055


InChI Key	HPCIWDZYMSZAEZ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)OCC=C
InChI	InChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h4H,2-3,5-20H2,1H3

InChI Key

HPCIWDZYMSZAEZ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)OCC=C

InChI

InChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h4H,2-3,5-20H2,1H3

Property Name	Value
Molecular Formula	C21H40O2
Molecular Weight	324.3
AlogP	6.98
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

C21H40O2

Molecular Weight

324.3

AlogP

6.98

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

18.0

Polar Surface Area

26.3

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	6289-31-2
NORMAN SUSDAT
FDA SRS	201TK826D9
PubChem	80500
ChemSpider	72700.0

Resources

Reference

CAS NUMBER

6289-31-2

NORMAN SUSDAT

FDA SRS

201TK826D9

PubChem

80500

ChemSpider

72700.0

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

ALLYL STEARATE

Structure

Physicochemical Descriptors

Cross References