EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MYB5K91HKV
EPA CompTox	DTXSID701002678

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MYB5K91HKV

EPA CompTox

DTXSID701002678


InChI Key	FYYIUODUDSPAJQ-UHFFFAOYSA-N
Smiles	CC(=C)C(=O)OCC1CCC2OC2C1
InChI	InChI=1S/C11H16O3/c1-7(2)11(12)13-6-8-3-4-9-10(5-8)14-9/h8-10H,1,3-6H2,2H3

InChI Key

FYYIUODUDSPAJQ-UHFFFAOYSA-N

Smiles

CC(=C)C(=O)OCC1CCC2OC2C1

InChI

InChI=1S/C11H16O3/c1-7(2)11(12)13-6-8-3-4-9-10(5-8)14-9/h8-10H,1,3-6H2,2H3

Property Name	Value
Molecular Formula	C11H16O3
Molecular Weight	196.11
AlogP	1.67
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	38.83
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H16O3

Molecular Weight

196.11

AlogP

1.67

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

38.83

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	82428-30-6
NORMAN SUSDAT
FDA SRS	MYB5K91HKV
PubChem	14645478
ChemSpider	10661460.0

Resources

Reference

CAS NUMBER

82428-30-6

NORMAN SUSDAT

FDA SRS

MYB5K91HKV

PubChem

14645478

ChemSpider

10661460.0

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

(3,4-EPOXYCYCLOHEXYL)METHYL METHACRYLATE

Structure

Physicochemical Descriptors

Cross References