EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X54JIQ3JK3
EPA CompTox	DTXSID6063149

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X54JIQ3JK3

EPA CompTox

DTXSID6063149


InChI Key	RGWPTUUKSDBWRA-UHFFFAOYSA-N
Smiles	COC(=O)C1CCCCCCC1
InChI	InChI=1S/C10H18O2/c1-12-10(11)9-7-5-3-2-4-6-8-9/h9H,2-8H2,1H3

InChI Key

RGWPTUUKSDBWRA-UHFFFAOYSA-N

Smiles

COC(=O)C1CCCCCCC1

InChI

InChI=1S/C10H18O2/c1-12-10(11)9-7-5-3-2-4-6-8-9/h9H,2-8H2,1H3

Property Name	Value
Molecular Formula	C10H18O2
Molecular Weight	170.13
AlogP	2.52
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	26.3
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H18O2

Molecular Weight

170.13

AlogP

2.52

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

26.3

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	3724-54-7
NORMAN SUSDAT
FDA SRS	X54JIQ3JK3
PubChem	77313
ChemSpider	69732.0

Resources

Reference

CAS NUMBER

3724-54-7

NORMAN SUSDAT

FDA SRS

X54JIQ3JK3

PubChem

77313

ChemSpider

69732.0

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

CYCLOOCTANECARBOXYLIC ACID, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References