EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	92AE7956C2
EPA CompTox	DTXSID8063911

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

92AE7956C2

EPA CompTox

DTXSID8063911


InChI Key	MDNFYIAABKQDML-UHFFFAOYSA-N
Smiles	CCCCCCCOC(=O)C(C)=C
InChI	InChI=1S/C11H20O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h2,4-9H2,1,3H3

InChI Key

MDNFYIAABKQDML-UHFFFAOYSA-N

Smiles

CCCCCCCOC(=O)C(C)=C

InChI

InChI=1S/C11H20O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h2,4-9H2,1,3H3

Property Name	Value
Molecular Formula	C11H20O2
Molecular Weight	184.15
AlogP	3.08
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	26.3
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H20O2

Molecular Weight

184.15

AlogP

3.08

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

26.3

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	5459-37-0
NORMAN SUSDAT
FDA SRS	92AE7956C2
PubChem	79568
ChemSpider	71876.0

Resources

Reference

CAS NUMBER

5459-37-0

NORMAN SUSDAT

FDA SRS

92AE7956C2

PubChem

79568

ChemSpider

71876.0

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

HEPTYL METHACRYLATE

Structure

Physicochemical Descriptors

Cross References