EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G0CLB7H7AT
EPA CompTox	DTXSID90864557

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G0CLB7H7AT

EPA CompTox

DTXSID90864557


InChI Key	BYNLHLLOIZDKIC-UHFFFAOYSA-N
Smiles	CCOC(=O)C1CCC=CC1
InChI	InChI=1S/C9H14O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-4,8H,2,5-7H2,1H3

InChI Key

BYNLHLLOIZDKIC-UHFFFAOYSA-N

Smiles

CCOC(=O)C1CCC=CC1

InChI

InChI=1S/C9H14O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-4,8H,2,5-7H2,1H3

Property Name	Value
Molecular Formula	C9H14O2
Molecular Weight	154.1
AlogP	1.91
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H14O2

Molecular Weight

154.1

AlogP

1.91

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	15111-56-5
NORMAN SUSDAT
FDA SRS	G0CLB7H7AT
PubChem	85803
ChemSpider	77392.0

Resources

Reference

CAS NUMBER

15111-56-5

NORMAN SUSDAT

FDA SRS

G0CLB7H7AT

PubChem

85803

ChemSpider

77392.0

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-CYCLOHEXENE-1-CARBOXYLIC ACID, ETHYL ESTER

Structure

Physicochemical Descriptors

Cross References