EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CS5VPQ5UQ8
EPA CompTox	DTXSID00239797

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CS5VPQ5UQ8

EPA CompTox

DTXSID00239797


InChI Key	UBRSOJDKMYAROK-UHFFFAOYSA-N
Smiles	CC(C)CC(=O)OCCCC1CCCCC1
InChI	InChI=1S/C14H26O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h12-13H,3-11H2,1-2H3

InChI Key

UBRSOJDKMYAROK-UHFFFAOYSA-N

Smiles

CC(C)CC(=O)OCCCC1CCCCC1

InChI

InChI=1S/C14H26O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h12-13H,3-11H2,1-2H3

Property Name	Value
Molecular Formula	C14H26O2
Molecular Weight	226.19
AlogP	3.94
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	26.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H26O2

Molecular Weight

226.19

AlogP

3.94

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

26.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	93857-92-2
NORMAN SUSDAT
FDA SRS	CS5VPQ5UQ8
PubChem	3022686
ChemSpider	2289126.0

Resources

Reference

CAS NUMBER

93857-92-2

NORMAN SUSDAT

FDA SRS

CS5VPQ5UQ8

PubChem

3022686

ChemSpider

2289126.0

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

3-CYCLOHEXYLPROPYL ISOVALERATE

Structure

Physicochemical Descriptors

Cross References