EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PX9TQ2V5AQ
EPA CompTox	DTXSID3067150

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PX9TQ2V5AQ

EPA CompTox

DTXSID3067150


InChI Key	GPYKJDYMMUIUFG-UHFFFAOYSA-N
Smiles	CC(=O)CC(=O)c1ccco1
InChI	InChI=1S/C8H8O3/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3

InChI Key

GPYKJDYMMUIUFG-UHFFFAOYSA-N

Smiles

CC(=O)CC(=O)c1ccco1

InChI

InChI=1S/C8H8O3/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3

Property Name	Value
Molecular Formula	C8H8O3
Molecular Weight	152.05
AlogP	1.44
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	47.28
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H8O3

Molecular Weight

152.05

AlogP

1.44

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

47.28

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	25790-35-6
NORMAN SUSDAT
FDA SRS	PX9TQ2V5AQ
PubChem	12168
ChemSpider	11668.0

Resources

Reference

CAS NUMBER

25790-35-6

NORMAN SUSDAT

FDA SRS

PX9TQ2V5AQ

PubChem

12168

ChemSpider

11668.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

1,3-BUTANEDIONE, 1-(2-FURANYL)-

Structure

Physicochemical Descriptors

Cross References