EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QPR9LM8VZO
EPA CompTox	DTXSID8062153

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QPR9LM8VZO

EPA CompTox

DTXSID8062153


InChI Key	YFDUWSBGVPBWKF-UHFFFAOYSA-N
Smiles	CCCCOC(=O)c1ccccc1O
InChI	InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7,12H,2-3,8H2,1H3

InChI Key

YFDUWSBGVPBWKF-UHFFFAOYSA-N

Smiles

CCCCOC(=O)c1ccccc1O

InChI

InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7,12H,2-3,8H2,1H3

Property Name	Value
Molecular Formula	C11H14O3
Molecular Weight	194.09
AlogP	2.35
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	46.53
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H14O3

Molecular Weight

194.09

AlogP

2.35

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

46.53

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2052-14-4
NORMAN SUSDAT
FDA SRS	QPR9LM8VZO
PubChem	16330
ChemSpider	15495.0

Resources

Reference

CAS NUMBER

2052-14-4

NORMAN SUSDAT

FDA SRS

QPR9LM8VZO

PubChem

16330

ChemSpider

15495.0

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

BUTYL SALICYLATE

Structure

Physicochemical Descriptors

Cross References