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	RAAGYFXQWOKQQJ-UHFFFAOYSA-N
Smiles	COC(=O)CCc1ccc(cc1)C(C)C
InChI	InChI=1S/C13H18O2/c1-10(2)12-7-4-11(5-8-12)6-9-13(14)15-3/h4-5,7-8,10H,6,9H2,1-3H3

InChI Key

RAAGYFXQWOKQQJ-UHFFFAOYSA-N

Smiles

COC(=O)CCc1ccc(cc1)C(C)C

InChI

InChI=1S/C13H18O2/c1-10(2)12-7-4-11(5-8-12)6-9-13(14)15-3/h4-5,7-8,10H,6,9H2,1-3H3

Property Name	Value
Molecular Formula	C13H18O2
Molecular Weight	206.28
AlogP	3.37
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	26.3
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H18O2

Molecular Weight

206.28

AlogP

3.37

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

26.3

Heavy Atoms

15.0

Resources	Reference
ChEMBL	CHEMBL2252092
PubChem	21044014
SureChEMBL	SCHEMBL14441123

Resources

Reference

ChEMBL

CHEMBL2252092

PubChem

21044014

SureChEMBL

SCHEMBL14441123

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-(4-ISOPROPYLPHENYL)PROPANOATE

Structure

Physicochemical Descriptors

Cross References