EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3CJC9ALG3X
EPA CompTox	DTXSID7025346

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3CJC9ALG3X

EPA CompTox

DTXSID7025346


InChI Key	CKOYRRWBOKMNRG-UHFFFAOYSA-N
Smiles	CC(=O)OCc1ccco1
InChI	InChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3

InChI Key

CKOYRRWBOKMNRG-UHFFFAOYSA-N

Smiles

CC(=O)OCc1ccco1

InChI

InChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3

Property Name	Value
Molecular Formula	C7H8O3
Molecular Weight	140.05
AlogP	1.34
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	39.44
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H8O3

Molecular Weight

140.05

AlogP

1.34

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

39.44

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	623-17-6
NORMAN SUSDAT
FDA SRS	3CJC9ALG3X
PubChem	12170
ChemSpider	21105906.0

Resources

Reference

CAS NUMBER

623-17-6

NORMAN SUSDAT

FDA SRS

3CJC9ALG3X

PubChem

12170

ChemSpider

21105906.0

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

FURFURYL ACETATE

Structure

Physicochemical Descriptors

Cross References