EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DQ9V5EV59Z
EPA CompTox	DTXSID50221763

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DQ9V5EV59Z

EPA CompTox

DTXSID50221763


InChI Key	CXFVGZDWOVGSLW-UHFFFAOYSA-N
Smiles	CCOC(=O)c1c(O)c(OC)cc(CC=C)c1
InChI	InChI=1S/C13H16O4/c1-4-6-9-7-10(13(15)17-5-2)12(14)11(8-9)16-3/h4,7-8,14H,1,5-6H2,2-3H3

InChI Key

CXFVGZDWOVGSLW-UHFFFAOYSA-N

Smiles

CCOC(=O)c1c(O)c(OC)cc(CC=C)c1

InChI

InChI=1S/C13H16O4/c1-4-6-9-7-10(13(15)17-5-2)12(14)11(8-9)16-3/h4,7-8,14H,1,5-6H2,2-3H3

Property Name	Value
Molecular Formula	C13H16O4
Molecular Weight	236.1
AlogP	2.31
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	55.76
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H16O4

Molecular Weight

236.1

AlogP

2.31

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

55.76

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	7152-89-8
NORMAN SUSDAT
FDA SRS	DQ9V5EV59Z
PubChem	81586
ChemSpider	73616.0

Resources

Reference

CAS NUMBER

7152-89-8

NORMAN SUSDAT

FDA SRS

DQ9V5EV59Z

PubChem

81586

ChemSpider

73616.0

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

ETHYL 5-ALLYL-3-METHOXYSALICYLATE

Structure

Physicochemical Descriptors

Cross References