EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6UVA8S2DEY
EPA CompTox	DTXSID0049078

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6UVA8S2DEY

EPA CompTox

DTXSID0049078


InChI Key	LFWHFZJPXXOYNR-RQZCQDPDSA-N
Smiles	CC1=C(C2=C(C1=CC3=CC=C(C=C3)SC)C=CC(=C2)F)CC(=O)O
InChI	InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9+

InChI Key

LFWHFZJPXXOYNR-RQZCQDPDSA-N

Smiles

CC1=C(C2=C(C1=CC3=CC=C(C=C3)SC)C=CC(=C2)F)CC(=O)O

InChI

InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9+

Property Name	Value
Molecular Formula	C20H17F1O2S1
Molecular Weight	340.09
AlogP	5.35
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	37.3
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H17F1O2S1

Molecular Weight

340.09

AlogP

5.35

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

37.3

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	49627-27-2
NORMAN SUSDAT
FDA SRS	6UVA8S2DEY
PubChem	6034911
ChemSpider	4509492.0

Resources

Reference

CAS NUMBER

49627-27-2

NORMAN SUSDAT

FDA SRS

6UVA8S2DEY

PubChem

6034911

ChemSpider

4509492.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SULINDAC SULFIDE

Structure

Physicochemical Descriptors

Cross References