EcoDrugPlus


Molecule Category	Free-form
UNII	EH1U60N12M
EPA CompTox	DTXSID60561066
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

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	GXYQICKPCCBIIX-UHFFFAOYSA-N
Smiles	Cc1c(O)cc(O)c2C(=O)OCc12
InChI	InChI=1S/C9H8O4/c1-4-5-3-13-9(12)8(5)7(11)2-6(4)10/h2,10-11H,3H2,1H3

InChI Key

GXYQICKPCCBIIX-UHFFFAOYSA-N

Smiles

Cc1c(O)cc(O)c2C(=O)OCc12

InChI

InChI=1S/C9H8O4/c1-4-5-3-13-9(12)8(5)7(11)2-6(4)10/h2,10-11H,3H2,1H3

Property Name	Value
Molecular Formula	C9H8O4
Molecular Weight	180.16
AlogP	1.44
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	66.75
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H8O4

Molecular Weight

180.16

AlogP

1.44

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

66.75

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	27979-57-3
ChEMBL	CHEMBL575424
FDA SRS	EH1U60N12M
PubChem	14503052
SureChEMBL	SCHEMBL3505368
ZINC	ZINC13334976

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

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

5,7-DIHYDROXY-4-METHYLPHTHALIDE

Structure

Physicochemical Descriptors

Cross References