EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals ; Indoor Environment Substances
Molecule Category	Free-form
EPA CompTox	DTXSID3027875

Keyword(s):

Plastic additives ; Food Contact Chemicals ; Indoor Environment Substances

Molecule Category

Free-form

EPA CompTox

DTXSID3027875


InChI Key	UPWGQKDVAURUGE-KTKRTIGZSA-N
Smiles	O=C(OC(CO)CO)CCCCCCCC=CCCCCCCCC
InChI	InChI=1/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3

InChI Key

UPWGQKDVAURUGE-KTKRTIGZSA-N

Smiles

O=C(OC(CO)CO)CCCCCCCC=CCCCCCCCC

InChI

InChI=1/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3

Property Name	Value
Molecular Formula	C21H40O4
Molecular Weight	356.29
AlogP	4.92
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	18.0
Polar Surface Area	66.76
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H40O4

Molecular Weight

356.29

AlogP

4.92

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

18.0

Polar Surface Area

66.76

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	25496-72-4
NORMAN SUSDAT
PubChem	5319879

Resources

Reference

CAS NUMBER

25496-72-4

NORMAN SUSDAT

PubChem

5319879

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

OLEIC ACID, MONOESTER WITH GLYCEROL

Structure

Physicochemical Descriptors

Cross References