EcoDrugPlus


Molecule Category	Free-form
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	ZHBITSCUXPFNSP-UHFFFAOYSA-N
Smiles	COC(=O)CCc1ccc(C)cc1C
InChI	InChI=1S/C12H16O2/c1-9-4-5-11(10(2)8-9)6-7-12(13)14-3/h4-5,8H,6-7H2,1-3H3

InChI Key

ZHBITSCUXPFNSP-UHFFFAOYSA-N

Smiles

COC(=O)CCc1ccc(C)cc1C

InChI

InChI=1S/C12H16O2/c1-9-4-5-11(10(2)8-9)6-7-12(13)14-3/h4-5,8H,6-7H2,1-3H3

Property Name	Value
Molecular Formula	C12H16O2
Molecular Weight	192.25
AlogP	3.15
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	26.3
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H16O2

Molecular Weight

192.25

AlogP

3.15

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

26.3

Heavy Atoms

14.0

Resources	Reference
ChEMBL	CHEMBL2252090
PubChem	69801945
SureChEMBL	SCHEMBL6498578

Resources

Reference

ChEMBL

CHEMBL2252090

PubChem

69801945

SureChEMBL

SCHEMBL6498578

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

METHYL 3-(2,4-DIMETHYLPHENYL)PROPANOATE

Structure

Physicochemical Descriptors

Cross References