EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	25CO3X0R31
EPA CompTox	DTXSID001019529

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

25CO3X0R31

EPA CompTox

DTXSID001019529


InChI Key	WIQRCHMSJFFONW-HNNXBMFYSA-N
Smiles	NCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChI	InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/t15-/m0/s1

InChI Key

WIQRCHMSJFFONW-HNNXBMFYSA-N

Smiles

NCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1

InChI

InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/t15-/m0/s1

Property Name	Value
Molecular Formula	C16H16F3NO
Molecular Weight	295.12
AlogP	4.17
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	35.25
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H16F3NO

Molecular Weight

295.12

AlogP

4.17

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

35.25

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	126924-38-7
NORMAN SUSDAT
FDA SRS	25CO3X0R31
PubChem	3058751

Resources

Reference

CAS NUMBER

126924-38-7

NORMAN SUSDAT

FDA SRS

25CO3X0R31

PubChem

3058751

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

SEPROXETINE

Structure

Physicochemical Descriptors

Cross References