EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J8D9175Q0G
EPA CompTox	DTXSID60234061

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J8D9175Q0G

EPA CompTox

DTXSID60234061


InChI Key	QXNXIPALJCPMNY-UHFFFAOYSA-N
Smiles	CCC(CC)C(=O)Oc1c(cccc1)C(=O)OC
InChI	InChI=1S/C14H18O4/c1-4-10(5-2)13(15)18-12-9-7-6-8-11(12)14(16)17-3/h6-10H,4-5H2,1-3H3

InChI Key

QXNXIPALJCPMNY-UHFFFAOYSA-N

Smiles

CCC(CC)C(=O)Oc1c(cccc1)C(=O)OC

InChI

InChI=1S/C14H18O4/c1-4-10(5-2)13(15)18-12-9-7-6-8-11(12)14(16)17-3/h6-10H,4-5H2,1-3H3

Property Name	Value
Molecular Formula	C14H18O4
Molecular Weight	250.12
AlogP	2.81
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	52.6
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H18O4

Molecular Weight

250.12

AlogP

2.81

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

52.6

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	85005-92-1
NORMAN SUSDAT
FDA SRS	J8D9175Q0G
PubChem	836853
ChemSpider	731086.0

Resources

Reference

CAS NUMBER

85005-92-1

NORMAN SUSDAT

FDA SRS

J8D9175Q0G

PubChem

836853

ChemSpider

731086.0

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

METHYL SALICYLATE 2-ETHYLBUTYRATE

Structure

Physicochemical Descriptors

Cross References