EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	807L50236G
EPA CompTox	DTXSID20169087

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

807L50236G

EPA CompTox

DTXSID20169087


InChI Key	MCMYXBUPCAZMFP-UHFFFAOYSA-N
Smiles	OCCCOCCCOC(=O)c1ccccc1O
InChI	InChI=1S/C13H18O5/c14-7-3-8-17-9-4-10-18-13(16)11-5-1-2-6-12(11)15/h1-2,5-6,14-15H,3-4,7-10H2

InChI Key

MCMYXBUPCAZMFP-UHFFFAOYSA-N

Smiles

OCCCOCCCOC(=O)c1ccccc1O

InChI

InChI=1S/C13H18O5/c14-7-3-8-17-9-4-10-18-13(16)11-5-1-2-6-12(11)15/h1-2,5-6,14-15H,3-4,7-10H2

Property Name	Value
Molecular Formula	C13H18O5
Molecular Weight	254.12
AlogP	1.34
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	75.99
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H18O5

Molecular Weight

254.12

AlogP

1.34

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

75.99

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	17140-45-3
NORMAN SUSDAT
FDA SRS	807L50236G
PubChem	3032661
ChemSpider	2297577.0

Resources

Reference

CAS NUMBER

17140-45-3

NORMAN SUSDAT

FDA SRS

807L50236G

PubChem

3032661

ChemSpider

2297577.0

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

3-(3-HYDROXYPROPOXY)PROPYL SALICYLATE

Structure

Physicochemical Descriptors

Cross References