EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y6V2W4S4WT
EPA CompTox	DTXSID40870188

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y6V2W4S4WT

EPA CompTox

DTXSID40870188


InChI Key	FULAPETWGIGNMT-UHFFFAOYSA-N
Smiles	CC1(C(=C(C(=O)O1)OCC2CC2)C3=CC=C(C=C3)S(=O)(=O)C)C
InChI	InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3

InChI Key

FULAPETWGIGNMT-UHFFFAOYSA-N

Smiles

CC1(C(=C(C(=O)O1)OCC2CC2)C3=CC=C(C=C3)S(=O)(=O)C)C

InChI

InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3

Property Name	Value
Molecular Formula	C17H20O5S1
Molecular Weight	336.1
AlogP	2.56
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	69.67
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H20O5S1

Molecular Weight

336.1

AlogP

2.56

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

69.67

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	189954-96-9
NORMAN SUSDAT
FDA SRS	Y6V2W4S4WT
PubChem	208910
ChemSpider	181008.0

Resources

Reference

CAS NUMBER

189954-96-9

NORMAN SUSDAT

FDA SRS

Y6V2W4S4WT

PubChem

208910

ChemSpider

181008.0

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

FIROCOXIB

Structure

Physicochemical Descriptors

Cross References