EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9H8GV282K5
EPA CompTox	DTXSID4066123

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9H8GV282K5

EPA CompTox

DTXSID4066123


InChI Key	ZCYIYBNDJKVCBR-UHFFFAOYSA-N
Smiles	CC(=C)C(=O)OCCOCC=C
InChI	InChI=1S/C9H14O3/c1-4-5-11-6-7-12-9(10)8(2)3/h4H,1-2,5-7H2,3H3

InChI Key

ZCYIYBNDJKVCBR-UHFFFAOYSA-N

Smiles

CC(=C)C(=O)OCCOCC=C

InChI

InChI=1S/C9H14O3/c1-4-5-11-6-7-12-9(10)8(2)3/h4H,1-2,5-7H2,3H3

Property Name	Value
Molecular Formula	C9H14O3
Molecular Weight	170.09
AlogP	1.31
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	35.53
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H14O3

Molecular Weight

170.09

AlogP

1.31

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

35.53

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	16839-48-8
NORMAN SUSDAT
FDA SRS	9H8GV282K5
PubChem	85609
ChemSpider	77209.0

Resources

Reference

CAS NUMBER

16839-48-8

NORMAN SUSDAT

FDA SRS

9H8GV282K5

PubChem

85609

ChemSpider

77209.0

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-(ALLYLOXY)ETHYL METHACRYLATE

Structure

Physicochemical Descriptors

Cross References