EcoDrugPlus


Synonyms	3,4-Dihydroxy-Benzoic Acid Hexyl Ester
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 ...

Synonyms

3,4-Dihydroxy-Benzoic Acid Hexyl Ester

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	ATZUNQLLBJVVAJ-UHFFFAOYSA-N
Smiles	CCCCCCOC(=O)c1ccc(O)c(O)c1
InChI	InChI=1S/C13H18O4/c1-2-3-4-5-8-17-13(16)10-6-7-11(14)12(15)9-10/h6-7,9,14-15H,2-5,8H2,1H3

InChI Key

ATZUNQLLBJVVAJ-UHFFFAOYSA-N

Smiles

CCCCCCOC(=O)c1ccc(O)c(O)c1

InChI

InChI=1S/C13H18O4/c1-2-3-4-5-8-17-13(16)10-6-7-11(14)12(15)9-10/h6-7,9,14-15H,2-5,8H2,1H3

Property Name	Value
Molecular Formula	C13H18O4
Molecular Weight	238.28
AlogP	3.44
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	66.76
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H18O4

Molecular Weight

238.28

AlogP

3.44

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

66.76

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

17.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Agaricus bisporus	-	910000	-	389000	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Agaricus bisporus

910000

389000

Resources	Reference
ChEMBL	CHEMBL128153
PubChem	11806686
SureChEMBL	SCHEMBL11133797

Resources

Reference

ChEMBL

CHEMBL128153

PubChem

11806686

SureChEMBL

SCHEMBL11133797

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

HEXYL 3,4-DIHYDROXYBENZOATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References