EcoDrugPlus


Synonyms	Vanillic Acid
Molecule Category	Free-form
UNII	GM8Q3JM2Y8
EPA CompTox	DTXSID6059522
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

Vanillic Acid

Molecule Category

Free-form

UNII

GM8Q3JM2Y8

EPA CompTox

DTXSID6059522

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	WKOLLVMJNQIZCI-UHFFFAOYSA-N
Smiles	COc1cc(ccc1O)C(=O)O
InChI	InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)

InChI Key

WKOLLVMJNQIZCI-UHFFFAOYSA-N

Smiles

COc1cc(ccc1O)C(=O)O

InChI

InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)

Property Name	Value
Molecular Formula	C8H8O4
Molecular Weight	168.15
AlogP	1.2
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	66.76
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H8O4

Molecular Weight

168.15

AlogP

1.2

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

66.76

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

12.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Diplodia seriata	-	-	-	-	58
Lasiodiplodia theobromae	-	-	-	-	57-58
Neofusicoccum ribis	-	-	-	-	50

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Diplodia seriata

Lasiodiplodia theobromae

57-58

Neofusicoccum ribis

Resources	Reference
CAS NUMBER	121-34-6
ChEMBL	CHEMBL120568
FDA SRS	GM8Q3JM2Y8
PubChem	8468
SureChEMBL	SCHEMBL26179

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

VANILLIC ACID

Structure

Physicochemical Descriptors

Pharmacology

Cross References