EcoDrugPlus


Synonyms	4-Hydroxycoumarin
Molecule Category	Free-form
UNII	X954ZLL2RD
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

4-Hydroxycoumarin

Molecule Category

Free-form

UNII

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	VXIXUWQIVKSKSA-UHFFFAOYSA-N
Smiles	OC1=CC(=O)Oc2ccccc12
InChI	InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H

InChI Key

VXIXUWQIVKSKSA-UHFFFAOYSA-N

Smiles

OC1=CC(=O)Oc2ccccc12

InChI

InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H

Property Name	Value
Molecular Formula	C9H6O3
Molecular Weight	162.14
AlogP	1.36
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	46.53
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H6O3

Molecular Weight

162.14

AlogP

1.36

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

46.53

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	1076-38-6
ChEMBL	CHEMBL301141
FDA SRS	X954ZLL2RD
PDB	4HC
PubChem	54682930
SureChEMBL	SCHEMBL131312
ZINC	ZINC18154848

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PDB

PubChem

SureChEMBL

ZINC

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-HYDROXYCOUMARINS

Structure

Physicochemical Descriptors

Cross References