EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0W86Y87AUR
EPA CompTox	DTXSID2025345

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0W86Y87AUR

EPA CompTox

DTXSID2025345


InChI Key	GBKGJMYPQZODMI-UHFFFAOYSA-N
Smiles	CC(=O)/C=C/c1ccco1
InChI	InChI=1S/C8H8O2/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3/b5-4+

InChI Key

GBKGJMYPQZODMI-UHFFFAOYSA-N

Smiles

CC(=O)/C=C/c1ccco1

InChI

InChI=1S/C8H8O2/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3/b5-4+

Property Name	Value
Molecular Formula	C8H8O2
Molecular Weight	136.05
AlogP	1.88
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	30.21
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H8O2

Molecular Weight

136.05

AlogP

1.88

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

30.21

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	623-15-4
NORMAN SUSDAT
FDA SRS	0W86Y87AUR
PubChem	212930
ChemSpider	184631.0

Resources

Reference

CAS NUMBER

623-15-4

NORMAN SUSDAT

FDA SRS

0W86Y87AUR

PubChem

212930

ChemSpider

184631.0

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, 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

FURFURAL ACETONE

Structure

Physicochemical Descriptors

Cross References