EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O3U22O42Q9
EPA CompTox	DTXSID401030664

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O3U22O42Q9

EPA CompTox

DTXSID401030664


InChI Key	BJJRVZBBFAXWGR-QOYCNBSOSA-N
Smiles	O=C(OC(CC=CCCCCCCCC(=O)OCCOC)CCCCCC)C
InChI	InChI=1/C23H42O5/c1-4-5-6-13-16-22(28-21(2)24)17-14-11-9-7-8-10-12-15-18-23(25)27-20-19-26-3/h11,14,22H,4-10,12-13,15-20H2,1-3H3

InChI Key

BJJRVZBBFAXWGR-QOYCNBSOSA-N

Smiles

O=C(OC(CC=CCCCCCCCC(=O)OCCOC)CCCCCC)C

InChI

InChI=1/C23H42O5/c1-4-5-6-13-16-22(28-21(2)24)17-14-11-9-7-8-10-12-15-18-23(25)27-20-19-26-3/h11,14,22H,4-10,12-13,15-20H2,1-3H3

Property Name	Value
Molecular Formula	C23H42O5
Molecular Weight	398.3
AlogP	5.76
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	19.0
Polar Surface Area	61.83
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C23H42O5

Molecular Weight

398.3

AlogP

5.76

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

19.0

Polar Surface Area

61.83

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	140-05-6
NORMAN SUSDAT
FDA SRS	O3U22O42Q9
PubChem	5354167

Resources

Reference

CAS NUMBER

140-05-6

NORMAN SUSDAT

FDA SRS

O3U22O42Q9

PubChem

5354167

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

2-METHOXYETHYL (R)-12-(ACETOXY)OLEATE

Structure

Physicochemical Descriptors

Cross References