EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8J63B79Z9Z
EPA CompTox	DTXSID70887486

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8J63B79Z9Z

EPA CompTox

DTXSID70887486


InChI Key	SAVRWHQEMHIAEB-VOTSOKGWSA-N
Smiles	CCC/C=C/COC(=O)CC(C)C
InChI	InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+

InChI Key

SAVRWHQEMHIAEB-VOTSOKGWSA-N

Smiles

CCC/C=C/COC(=O)CC(C)C

InChI

InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+

Property Name	Value
Molecular Formula	C11H20O2
Molecular Weight	184.15
AlogP	2.93
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	26.3
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H20O2

Molecular Weight

184.15

AlogP

2.93

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

26.3

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	68698-59-9
NORMAN SUSDAT
FDA SRS	8J63B79Z9Z
PubChem	5352460
ChemSpider	4509340.0

Resources

Reference

CAS NUMBER

68698-59-9

NORMAN SUSDAT

FDA SRS

8J63B79Z9Z

PubChem

5352460

ChemSpider

4509340.0

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

BUTANOIC ACID, 3-METHYL-, (2E)-2-HEXEN-1-YL ESTER

Structure

Physicochemical Descriptors

Cross References