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	QYGSTIIGVYHDNH-CBCUOUHFSA-N
Smiles	CCOc1ccccc1C(=O)OC(C)CCC2[C@@H]3C[C@H]4[C@@H](C[C@]23C)OC(=O)C4=C
InChI	InChI=1S/C24H30O5/c1-5-27-20-9-7-6-8-16(20)23(26)28-14(2)10-11-18-19-12-17-15(3)22(25)29-21(17)13-24(18,19)4/h6-9,14,17-19,21H,3,5,10-13H2,1-2,4H3/t14?,17-,18?,19+,21-,24-/m1/s1

InChI Key

QYGSTIIGVYHDNH-CBCUOUHFSA-N

Smiles

CCOc1ccccc1C(=O)OC(C)CCC2[C@@H]3C[C@H]4[C@@H](C[C@]23C)OC(=O)C4=C

InChI

InChI=1S/C24H30O5/c1-5-27-20-9-7-6-8-16(20)23(26)28-14(2)10-11-18-19-12-17-15(3)22(25)29-21(17)13-24(18,19)4/h6-9,14,17-19,21H,3,5,10-13H2,1-2,4H3/t14?,17-,18?,19+,21-,24-/m1/s1

Property Name	Value
Molecular Formula	C24H30O5
Molecular Weight	398.49
AlogP	4.63
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	61.83
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C24H30O5

Molecular Weight

398.49

AlogP

4.63

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

8.0

Polar Surface Area

61.83

Heavy Atoms

29.0

Resources	Reference
ChEMBL	CHEMBL2229154
PubChem	76333213

Resources

Reference

ChEMBL

CHEMBL2229154

PubChem

76333213

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

CARABRYL 2-ETHOXYBENZOATE

Structure

Physicochemical Descriptors

Cross References