EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80867451

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80867451


InChI Key	IBCFURUUOKXNFW-UHFFFAOYSA-N
Smiles	C/C=C/C(=O)OC1CCCC1C2CCCC2
InChI	InChI=1S/C14H22O2/c1-2-6-14(15)16-13-10-5-9-12(13)11-7-3-4-8-11/h2,6,11-13H,3-5,7-10H2,1H3

InChI Key

IBCFURUUOKXNFW-UHFFFAOYSA-N

Smiles

C/C=C/C(=O)OC1CCCC1C2CCCC2

InChI

InChI=1S/C14H22O2/c1-2-6-14(15)16-13-10-5-9-12(13)11-7-3-4-8-11/h2,6,11-13H,3-5,7-10H2,1H3

Property Name	Value
Molecular Formula	C14H22O2
Molecular Weight	222.16
AlogP	3.46
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	26.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H22O2

Molecular Weight

222.16

AlogP

3.46

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

26.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	68039-73-6
NORMAN SUSDAT
PubChem	6437291
ChemSpider	4941861.0

Resources

Reference

CAS NUMBER

68039-73-6

NORMAN SUSDAT

PubChem

6437291

ChemSpider

4941861.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2-BUTENOIC ACID, [1,1'-BICYCLOPENTYL]-2-YL ESTER

Structure

Physicochemical Descriptors

Cross References