EcoDrugPlus


Molecule Category	Free-form
UNII	3J31Y0E2IM
EPA CompTox	DTXSID20236566
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

UNII

EPA CompTox

DTXSID20236566

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	AUZQQIPZESHNMG-UHFFFAOYSA-N
Smiles	COc1cccc(C(=O)O)c1O
InChI	InChI=1S/C8H8O4/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,9H,1H3,(H,10,11)

InChI Key

AUZQQIPZESHNMG-UHFFFAOYSA-N

Smiles

COc1cccc(C(=O)O)c1O

InChI

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

Resources	Reference
CAS NUMBER	877-22-5
ChEMBL	CHEMBL450441
FDA SRS	3J31Y0E2IM
PubChem	70140
SureChEMBL	SCHEMBL5458

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, 23^rd March 2026

2-HYDROXY-3-METHOXYBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References