EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3583H0GZAP
EPA CompTox	DTXSID1045164

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3583H0GZAP

EPA CompTox

DTXSID1045164


InChI Key	YMBXTVYHTMGZDW-UHFFFAOYSA-N
Smiles	CC(C(O)=O)c1ccc(CC2CCCC2=O)cc1
InChI	InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)

InChI Key

YMBXTVYHTMGZDW-UHFFFAOYSA-N

Smiles

CC(C(O)=O)c1ccc(CC2CCCC2=O)cc1

InChI

InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)

Property Name	Value
Molecular Formula	C15H18O3
Molecular Weight	246.13
AlogP	2.79
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	54.37
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H18O3

Molecular Weight

246.13

AlogP

2.79

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

54.37

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	68767-14-6
NORMAN SUSDAT
FDA SRS	3583H0GZAP
PubChem	3965
ChemSpider	3828.0

Resources

Reference

CAS NUMBER

68767-14-6

NORMAN SUSDAT

FDA SRS

3583H0GZAP

PubChem

3965

ChemSpider

3828.0

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

LOXOPROFEN

Structure

Physicochemical Descriptors

Cross References