EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EF4P3FZT62
EPA CompTox	DTXSID30157031

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EF4P3FZT62

EPA CompTox

DTXSID30157031


InChI Key	ZDEMXHSNWUJBIV-UHFFFAOYSA-N
Smiles	CCCCC(C)(C)COC(=O)C=C
InChI	InChI=1S/C11H20O2/c1-5-7-8-11(3,4)9-13-10(12)6-2/h6H,2,5,7-9H2,1,3-4H3

InChI Key

ZDEMXHSNWUJBIV-UHFFFAOYSA-N

Smiles

CCCCC(C)(C)COC(=O)C=C

InChI

InChI=1S/C11H20O2/c1-5-7-8-11(3,4)9-13-10(12)6-2/h6H,2,5,7-9H2,1,3-4H3

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	13141-04-3
NORMAN SUSDAT
FDA SRS	EF4P3FZT62
PubChem	83174
ChemSpider	75041.0

Resources

Reference

CAS NUMBER

13141-04-3

NORMAN SUSDAT

FDA SRS

EF4P3FZT62

PubChem

83174

ChemSpider

75041.0

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

2,2-DIMETHYLHEXYL ACRYLATE

Structure

Physicochemical Descriptors

Cross References