EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7ELL4M4VS8
EPA CompTox	DTXSID3041798

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7ELL4M4VS8

EPA CompTox

DTXSID3041798


InChI Key	JFIXKFSJCQNGEK-UHFFFAOYSA-N
Smiles	O=C(C)CC(C=1C(=O)c2c(OC=1O)cccc2)c3occc3
InChI	InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3

InChI Key

JFIXKFSJCQNGEK-UHFFFAOYSA-N

Smiles

O=C(C)CC(C=1C(=O)c2c(OC=1O)cccc2)c3occc3

InChI

InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3

Property Name	Value
Molecular Formula	C17H14O5
Molecular Weight	298.08
AlogP	3.2
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	80.65
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H14O5

Molecular Weight

298.08

AlogP

3.2

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

80.65

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	117-52-2
NORMAN SUSDAT
FDA SRS	7ELL4M4VS8
PubChem	54689800
ChemSpider	8032.0

Resources

Reference

CAS NUMBER

117-52-2

NORMAN SUSDAT

FDA SRS

7ELL4M4VS8

PubChem

54689800

ChemSpider

8032.0

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

COUMAFURYL

Structure

Physicochemical Descriptors

Cross References