EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KLF66JV1T4
EPA CompTox	DTXSID10436790

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KLF66JV1T4

EPA CompTox

DTXSID10436790


InChI Key	HKJSIRGFHAJVGR-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC(=O)OC(C)CCCC
InChI	InChI=1S/C18H36O2/c1-4-6-8-9-10-11-12-13-14-16-18(19)20-17(3)15-7-5-2/h17H,4-16H2,1-3H3

InChI Key

HKJSIRGFHAJVGR-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC(=O)OC(C)CCCC

InChI

InChI=1S/C18H36O2/c1-4-6-8-9-10-11-12-13-14-16-18(19)20-17(3)15-7-5-2/h17H,4-16H2,1-3H3

Property Name	Value
Molecular Formula	C18H36O2
Molecular Weight	284.27
AlogP	6.03
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	26.3
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H36O2

Molecular Weight

284.27

AlogP

6.03

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

26.3

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	59219-73-7
NORMAN SUSDAT
FDA SRS	KLF66JV1T4
PubChem	108317
ChemSpider	97381.0

Resources

Reference

CAS NUMBER

59219-73-7

NORMAN SUSDAT

FDA SRS

KLF66JV1T4

PubChem

108317

ChemSpider

97381.0

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

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Structure

Physicochemical Descriptors

Cross References