EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID10969679

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID10969679


InChI Key	WSGIELNUOPWZOB-UHFFFAOYSA-N
Smiles	Cl.O=C(OCC(O)CO)C=1C=CC=CC1NC=2C=CN=C3C(SC(F)(F)F)=CC=CC32
InChI	InChI=1/C20H17F3N2O4S.ClH/c21-20(22,23)30-17-7-3-5-13-16(8-9-24-18(13)17)25-15-6-2-1-4-14(15)19(28)29-11-12(27)10-26;/h1-9,12,26-27H,10-11H2,(H,24,25);1H

InChI Key

WSGIELNUOPWZOB-UHFFFAOYSA-N

Smiles

Cl.O=C(OCC(O)CO)C=1C=CC=CC1NC=2C=CN=C3C(SC(F)(F)F)=CC=CC32

InChI

InChI=1/C20H17F3N2O4S.ClH/c21-20(22,23)30-17-7-3-5-13-16(8-9-24-18(13)17)25-15-6-2-1-4-14(15)19(28)29-11-12(27)10-26;/h1-9,12,26-27H,10-11H2,(H,24,25);1H

Property Name	Value
Molecular Formula	C20H17F3N2O4S
Molecular Weight	474.06
AlogP	4.52
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	91.68
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C20H17F3N2O4S

Molecular Weight

474.06

AlogP

4.52

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

91.68

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	54494-56-3
NORMAN SUSDAT
PubChem	3016885

Resources

Reference

CAS NUMBER

54494-56-3

NORMAN SUSDAT

PubChem

3016885

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

2,3-DIHYDROXYPROPYL 2-[[8-[(TRIFLUOROMETHYL)THIO]-4-QUINOLYL]AMINO]BENZOATE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References