EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B8XSI46QQG
EPA CompTox	DTXSID901009894

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B8XSI46QQG

EPA CompTox

DTXSID901009894


InChI Key	JFNBJTDMUIDJBU-AVQMFFATSA-N
Smiles	CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCCCl
InChI	InChI=1S/C20H35ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h6-7,9-10H,2-5,8,11-19H2,1H3/b7-6+,10-9+

InChI Key

JFNBJTDMUIDJBU-AVQMFFATSA-N

Smiles

CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCCCl

InChI

InChI=1S/C20H35ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h6-7,9-10H,2-5,8,11-19H2,1H3/b7-6+,10-9+

Property Name	Value
Molecular Formula	C20H35Cl1O2
Molecular Weight	342.23
AlogP	6.58
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	16.0
Polar Surface Area	26.3
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H35Cl1O2

Molecular Weight

342.23

AlogP

6.58

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

16.0

Polar Surface Area

26.3

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	25525-76-2
NORMAN SUSDAT
FDA SRS	B8XSI46QQG

Resources

Reference

CAS NUMBER

25525-76-2

NORMAN SUSDAT

FDA SRS

B8XSI46QQG

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-CHLOROETHYL LINOLEATE

Structure

Physicochemical Descriptors

Cross References