EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J007136N0N
EPA CompTox	DTXSID2052441

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J007136N0N

EPA CompTox

DTXSID2052441


InChI Key	IUFQZPBIRYFPFD-UHFFFAOYSA-N
Smiles	CCC1OC(=O)C(=C1C)O
InChI	InChI=1S/C7H10O3/c1-3-5-4(2)6(8)7(9)10-5/h5,8H,3H2,1-2H3

InChI Key

IUFQZPBIRYFPFD-UHFFFAOYSA-N

Smiles

CCC1OC(=O)C(=C1C)O

InChI

InChI=1S/C7H10O3/c1-3-5-4(2)6(8)7(9)10-5/h5,8H,3H2,1-2H3

Property Name	Value
Molecular Formula	C7H10O3
Molecular Weight	142.06
AlogP	1.15
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	46.53
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H10O3

Molecular Weight

142.06

AlogP

1.15

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

46.53

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	698-10-2
NORMAN SUSDAT
FDA SRS	J007136N0N
PubChem	61199
ChemSpider	55143.0

Resources

Reference

CAS NUMBER

698-10-2

NORMAN SUSDAT

FDA SRS

J007136N0N

PubChem

61199

ChemSpider

55143.0

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

5-ETHYL-3-HYDROXY-4-METHYLFURAN-2(5H)-ONE

Structure

Physicochemical Descriptors

Cross References