EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OF4T2241HQ
EPA CompTox	DTXSID7048247

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OF4T2241HQ

EPA CompTox

DTXSID7048247


InChI Key	ILBBYVOOXMPNTM-UHFFFAOYSA-N
Smiles	CC(CN(C)C)CN1C2=C(SC3=C1C=C(C=C3)C(F)(F)F)C=CC=C2
InChI	InChI=1S/C19H21F3N2S/c1-13(11-23(2)3)12-24-15-6-4-5-7-17(15)25-18-9-8-14(10-16(18)24)19(20,21)22/h4-10,13H,11-12H2,1-3H3

InChI Key

ILBBYVOOXMPNTM-UHFFFAOYSA-N

Smiles

CC(CN(C)C)CN1C2=C(SC3=C1C=C(C=C3)C(F)(F)F)C=CC=C2

InChI

InChI=1S/C19H21F3N2S/c1-13(11-23(2)3)12-24-15-6-4-5-7-17(15)25-18-9-8-14(10-16(18)24)19(20,21)22/h4-10,13H,11-12H2,1-3H3

Property Name	Value
Molecular Formula	C19H21F3N2S
Molecular Weight	366.14
AlogP	5.51
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	6.48
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H21F3N2S

Molecular Weight

366.14

AlogP

5.51

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

6.48

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	2622-37-9
NORMAN SUSDAT
FDA SRS	OF4T2241HQ
PubChem	72136
ChemSpider	65110.0

Resources

Reference

CAS NUMBER

2622-37-9

NORMAN SUSDAT

FDA SRS

OF4T2241HQ

PubChem

72136

ChemSpider

65110.0

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

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Structure

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