EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90886032

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90886032


InChI Key	UKYIGGARIIFOAB-POHAHGRESA-N
Smiles	CCC(C)CCOC(=O)C(/C)=CC
InChI	InChI=1S/C11H20O2/c1-5-9(3)7-8-13-11(12)10(4)6-2/h6,9H,5,7-8H2,1-4H3/b10-6-

InChI Key

UKYIGGARIIFOAB-POHAHGRESA-N

Smiles

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

InChI

InChI=1S/C11H20O2/c1-5-9(3)7-8-13-11(12)10(4)6-2/h6,9H,5,7-8H2,1-4H3/b10-6-

Property Name	Value
Molecular Formula	C11H20O2
Molecular Weight	184.15
AlogP	2.93
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
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

5.0

Polar Surface Area

26.3

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	53082-58-9
NORMAN SUSDAT
PubChem	6437020
ChemSpider	4941612.0

Resources

Reference

CAS NUMBER

53082-58-9

NORMAN SUSDAT

PubChem

6437020

ChemSpider

4941612.0

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, 2-METHYL-, 3-METHYLPENTYL ESTER, (2Z)-

Structure

Physicochemical Descriptors

Cross References