EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R0E0WI3SP3
EPA CompTox	DTXSID30880877

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R0E0WI3SP3

EPA CompTox

DTXSID30880877


InChI Key	FBWMYSQUTZRHAT-HZJYTTRNSA-N
Smiles	O=C(Cl)CCCCCCCC=CCC=CCCCCC
InChI	InChI=1/C18H31ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3

InChI Key

FBWMYSQUTZRHAT-HZJYTTRNSA-N

Smiles

O=C(Cl)CCCCCCCC=CCC=CCCCCC

InChI

InChI=1/C18H31ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3

Property Name	Value
Molecular Formula	C18H31ClO
Molecular Weight	298.21
AlogP	6.57
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	17.07
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H31ClO

Molecular Weight

298.21

AlogP

6.57

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

17.07

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	7459-33-8
NORMAN SUSDAT
FDA SRS	R0E0WI3SP3
PubChem	9817754

Resources

Reference

CAS NUMBER

7459-33-8

NORMAN SUSDAT

FDA SRS

R0E0WI3SP3

PubChem

9817754

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

(9Z,12Z)-OCTADECA-9,12-DIENOYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References