EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3L38K4W3YK
EPA CompTox	DTXSID1071082

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3L38K4W3YK

EPA CompTox

DTXSID1071082


InChI Key	CSJDIMDBOKPNRB-UHFFFAOYSA-N
Smiles	CCC(CC)COC(=O)CC1=CCCC1
InChI	InChI=1S/C13H22O2/c1-3-11(4-2)10-15-13(14)9-12-7-5-6-8-12/h7,11H,3-6,8-10H2,1-2H3

InChI Key

CSJDIMDBOKPNRB-UHFFFAOYSA-N

Smiles

CCC(CC)COC(=O)CC1=CCCC1

InChI

InChI=1S/C13H22O2/c1-3-11(4-2)10-15-13(14)9-12-7-5-6-8-12/h7,11H,3-6,8-10H2,1-2H3

Property Name	Value
Molecular Formula	C13H22O2
Molecular Weight	210.16
AlogP	3.47
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	26.3
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H22O2

Molecular Weight

210.16

AlogP

3.47

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

26.3

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	68092-41-1
NORMAN SUSDAT
FDA SRS	3L38K4W3YK
PubChem	106571
ChemSpider	95931.0

Resources

Reference

CAS NUMBER

68092-41-1

NORMAN SUSDAT

FDA SRS

3L38K4W3YK

PubChem

106571

ChemSpider

95931.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1-CYCLOPENTENE-1-ACETIC ACID, 2-ETHYLBUTYL ESTER

Structure

Physicochemical Descriptors

Cross References