EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G6ZWA1Q43P

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G6ZWA1Q43P


InChI Key	YWBLIYFXWVRDAA-MDZDMXLPSA-N
Smiles	CCCCCCCC/C=C/CCCCCCCC(=O)OCCCO
InChI	InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)24-20-17-19-22/h9-10,22H,2-8,11-20H2,1H3/b10-9+

InChI Key

YWBLIYFXWVRDAA-MDZDMXLPSA-N

Smiles

CCCCCCCC/C=C/CCCCCCCC(=O)OCCCO

InChI

InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)24-20-17-19-22/h9-10,22H,2-8,11-20H2,1H3/b10-9+

Property Name	Value
Molecular Formula	C21H40O3
Molecular Weight	340.3
AlogP	5.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	18.0
Polar Surface Area	46.53
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H40O3

Molecular Weight

340.3

AlogP

5.95

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

18.0

Polar Surface Area

46.53

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	31394-71-5
NORMAN SUSDAT
FDA SRS	G6ZWA1Q43P
PubChem	5364434
ChemSpider	4516588.0

Resources

Reference

CAS NUMBER

31394-71-5

NORMAN SUSDAT

FDA SRS

G6ZWA1Q43P

PubChem

5364434

ChemSpider

4516588.0

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

PPG-26 OLEATE

Structure

Physicochemical Descriptors

Cross References