EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D266CGU6M5
EPA CompTox	DTXSID90169135

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D266CGU6M5

EPA CompTox

DTXSID90169135


InChI Key	BZKQJSLASWRDNE-UHFFFAOYSA-N
Smiles	CCOC(=O)C1CCC(O)CC1
InChI	InChI=1S/C9H16O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7-8,10H,2-6H2,1H3/t7-,8-

InChI Key

BZKQJSLASWRDNE-UHFFFAOYSA-N

Smiles

CCOC(=O)C1CCC(O)CC1

InChI

InChI=1S/C9H16O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7-8,10H,2-6H2,1H3/t7-,8-

Property Name	Value
Molecular Formula	C9H16O3
Molecular Weight	172.11
AlogP	1.1
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	46.53
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H16O3

Molecular Weight

172.11

AlogP

1.1

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

46.53

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	17159-80-7
NORMAN SUSDAT
FDA SRS	D266CGU6M5
PubChem	86973
ChemSpider	78456.0

Resources

Reference

CAS NUMBER

17159-80-7

NORMAN SUSDAT

FDA SRS

D266CGU6M5

PubChem

86973

ChemSpider

78456.0

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

ETHYL 4-HYDROXYCYCLOHEXANECARBOXYLATE

Structure

Physicochemical Descriptors

Cross References