EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z44C9Q627X
EPA CompTox	DTXSID50240530

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z44C9Q627X

EPA CompTox

DTXSID50240530


InChI Key	VKXPLQQDMIORSG-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCOC(=O)C1CCCCC1
InChI	InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-14-17-21-19(20)18-15-12-11-13-16-18/h18H,2-17H2,1H3

InChI Key

VKXPLQQDMIORSG-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCOC(=O)C1CCCCC1

InChI

InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-14-17-21-19(20)18-15-12-11-13-16-18/h18H,2-17H2,1H3

Property Name	Value
Molecular Formula	C19H36O2
Molecular Weight	296.27
AlogP	6.03
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	26.3
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C19H36O2

Molecular Weight

296.27

AlogP

6.03

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

26.3

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	94107-45-6
NORMAN SUSDAT
FDA SRS	Z44C9Q627X
PubChem	582159
ChemSpider	506007.0

Resources

Reference

CAS NUMBER

94107-45-6

NORMAN SUSDAT

FDA SRS

Z44C9Q627X

PubChem

582159

ChemSpider

506007.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

DODECYL CYCLOHEXANECARBOXYLATE

Structure

Physicochemical Descriptors

Cross References