EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	MRKXCQPDRPTZCG-PDBXOOCHSA-N
Smiles	O=C(Cl)CCCCCCCC=CCC=CCC=CCC
InChI	InChI=1/C18H29ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3

InChI Key

MRKXCQPDRPTZCG-PDBXOOCHSA-N

Smiles

O=C(Cl)CCCCCCCC=CCC=CCC=CCC

InChI

InChI=1/C18H29ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3

Property Name	Value
Molecular Formula	C18H29ClO
Molecular Weight	296.19
AlogP	6.34
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	17.07
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H29ClO

Molecular Weight

296.19

AlogP

6.34

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

17.07

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	59044-29-0
NORMAN SUSDAT
PubChem	6436844

Resources

Reference

CAS NUMBER

59044-29-0

NORMAN SUSDAT

PubChem

6436844

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...

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Last update: Monday, 3 November 2025

(9Z,12Z,15Z)-9,12,15-OCTADECATRIENOYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References