EcoDrugPlus


Molecule Category	Free-form
UNII	7I5GI51211
EPA CompTox	DTXSID00199064
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

DTXSID00199064

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	LWXFCZXRFBUOOR-UHFFFAOYSA-N
Smiles	OC(=O)c1ccc(Cl)cc1O
InChI	InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)

InChI Key

LWXFCZXRFBUOOR-UHFFFAOYSA-N

Smiles

OC(=O)c1ccc(Cl)cc1O

InChI

InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)

Property Name	Value
Molecular Formula	C7H5ClO3
Molecular Weight	172.57
AlogP	1.88
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	57.53
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H5ClO3

Molecular Weight

172.57

AlogP

1.88

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

57.53

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

11.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	-	-	-	6

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Oxidoreductase

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Agaricus bisporus	-	520000	-	-	-
Oryctolagus cuniculus	-	-	-	-	6

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Agaricus bisporus

520000

Oryctolagus cuniculus

Resources	Reference
CAS NUMBER	5106-98-9
ChEMBL	CHEMBL2228307
FDA SRS	7I5GI51211
PubChem	78782
SureChEMBL	SCHEMBL132175

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

4-CHLORO-2-HYDROXYBENZOIC ACID

Structure

Physicochemical Descriptors

Pharmacology

Cross References