EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LLT7R6QD5B
EPA CompTox	DTXSID20162553

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LLT7R6QD5B

EPA CompTox

DTXSID20162553


InChI Key	JXZJRYDTSDCGLO-UHFFFAOYSA-N
Smiles	CC(=O)C(=O)c1ccco1
InChI	InChI=1S/C7H6O3/c1-5(8)7(9)6-3-2-4-10-6/h2-4H,1H3

InChI Key

JXZJRYDTSDCGLO-UHFFFAOYSA-N

Smiles

CC(=O)C(=O)c1ccco1

InChI

InChI=1S/C7H6O3/c1-5(8)7(9)6-3-2-4-10-6/h2-4H,1H3

Property Name	Value
Molecular Formula	C7H6O3
Molecular Weight	138.03
AlogP	1.05
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	47.28
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H6O3

Molecular Weight

138.03

AlogP

1.05

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

47.28

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	1438-92-2
NORMAN SUSDAT
FDA SRS	LLT7R6QD5B
PubChem	74038
ChemSpider	66657.0

Resources

Reference

CAS NUMBER

1438-92-2

NORMAN SUSDAT

FDA SRS

LLT7R6QD5B

PubChem

74038

ChemSpider

66657.0

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-(2-FURYL)PROPANE-1,2-DIONE

Structure

Physicochemical Descriptors

Cross References