EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QTS5QOO42O
EPA CompTox	DTXSID90872935

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QTS5QOO42O

EPA CompTox

DTXSID90872935


InChI Key	GLLPUTYLZIKEGF-HAVVHWLPSA-N
Smiles	O=C(O)CCCCO/N=C(/c1cccnc1)c1cccc(C(F)(F)F)c1
InChI	InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)/b23-17+

InChI Key

GLLPUTYLZIKEGF-HAVVHWLPSA-N

Smiles

O=C(O)CCCCO/N=C(/c1cccnc1)c1cccc(C(F)(F)F)c1

InChI

InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)/b23-17+

Property Name	Value
Molecular Formula	C18H17F3N2O3
Molecular Weight	366.12
AlogP	4.12
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	71.78
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H17F3N2O3

Molecular Weight

366.12

AlogP

4.12

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

71.78

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	110140-89-1
NORMAN SUSDAT
FDA SRS	QTS5QOO42O
PubChem	5362391

Resources

Reference

CAS NUMBER

110140-89-1

NORMAN SUSDAT

FDA SRS

QTS5QOO42O

PubChem

5362391

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

RIDOGREL

Structure

Physicochemical Descriptors

Cross References