EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TJL8ELS69B
EPA CompTox	DTXSID10893687

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TJL8ELS69B

EPA CompTox

DTXSID10893687


InChI Key	MZCITWGLXKYOGE-UHFFFAOYSA-N
Smiles	COc1ccccc1C=CCOC(C)=O
InChI	InChI=1S/C12H14O3/c1-10(13)15-9-5-7-11-6-3-4-8-12(11)14-2/h3-8H,9H2,1-2H3

InChI Key

MZCITWGLXKYOGE-UHFFFAOYSA-N

Smiles

COc1ccccc1C=CCOC(C)=O

InChI

InChI=1S/C12H14O3/c1-10(13)15-9-5-7-11-6-3-4-8-12(11)14-2/h3-8H,9H2,1-2H3

Property Name	Value
Molecular Formula	C12H14O3
Molecular Weight	206.09
AlogP	2.27
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	35.53
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H14O3

Molecular Weight

206.09

AlogP

2.27

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

35.53

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	38822-47-8
NORMAN SUSDAT
FDA SRS	TJL8ELS69B

Resources

Reference

CAS NUMBER

38822-47-8

NORMAN SUSDAT

FDA SRS

TJL8ELS69B

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-METHOXYCINNAMYL ACETATE

Structure

Physicochemical Descriptors

Cross References