EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JWK82469B3
EPA CompTox	DTXSID90163799

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JWK82469B3

EPA CompTox

DTXSID90163799


InChI Key	IRUHNBOMXBGOGR-UHFFFAOYSA-N
Smiles	CC(=C)C(=O)OCCOC(=O)c1ccccc1
InChI	InChI=1S/C13H14O4/c1-10(2)12(14)16-8-9-17-13(15)11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3

InChI Key

IRUHNBOMXBGOGR-UHFFFAOYSA-N

Smiles

CC(=C)C(=O)OCCOC(=O)c1ccccc1

InChI

InChI=1S/C13H14O4/c1-10(2)12(14)16-8-9-17-13(15)11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3

Property Name	Value
Molecular Formula	C13H14O4
Molecular Weight	234.09
AlogP	1.96
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	52.6
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H14O4

Molecular Weight

234.09

AlogP

1.96

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

52.6

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	14778-47-3
NORMAN SUSDAT
FDA SRS	JWK82469B3
PubChem	84641
ChemSpider	76355.0

Resources

Reference

CAS NUMBER

14778-47-3

NORMAN SUSDAT

FDA SRS

JWK82469B3

PubChem

84641

ChemSpider

76355.0

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-(BENZOYLOXY)ETHYL METHACRYLATE

Structure

Physicochemical Descriptors

Cross References