EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1R75B93FCI
EPA CompTox	DTXSID10152549

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1R75B93FCI

EPA CompTox

DTXSID10152549


InChI Key	CSILYJHAPLAXTQ-UHFFFAOYSA-N
Smiles	CC(=O)C(=O)c1ccc(C)o1
InChI	InChI=1S/C8H8O3/c1-5-3-4-7(11-5)8(10)6(2)9/h3-4H,1-2H3

InChI Key

CSILYJHAPLAXTQ-UHFFFAOYSA-N

Smiles

CC(=O)C(=O)c1ccc(C)o1

InChI

InChI=1S/C8H8O3/c1-5-3-4-7(11-5)8(10)6(2)9/h3-4H,1-2H3

Property Name	Value
Molecular Formula	C8H8O3
Molecular Weight	152.05
AlogP	1.36
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	47.28
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H8O3

Molecular Weight

152.05

AlogP

1.36

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

47.28

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	1197-20-2
NORMAN SUSDAT
FDA SRS	1R75B93FCI
PubChem	70968
ChemSpider	64129.0

Resources

Reference

CAS NUMBER

1197-20-2

NORMAN SUSDAT

FDA SRS

1R75B93FCI

PubChem

70968

ChemSpider

64129.0

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...

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Last update: Monday, 3 November 2025

1-(5-METHYL-2-FURANYL)-1,2-PROPANEDIONE

Structure

Physicochemical Descriptors

Cross References