EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z588009C7C
EPA CompTox	DTXSID90176607

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z588009C7C

EPA CompTox

DTXSID90176607


InChI Key	ZEXGDYFACFXQPF-UHFFFAOYSA-N
Smiles	CCc1ccc(Nc2c(F)c(F)cc(F)c2F)c(CC(=O)O)c1
InChI	InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)

InChI Key

ZEXGDYFACFXQPF-UHFFFAOYSA-N

Smiles

CCc1ccc(Nc2c(F)c(F)cc(F)c2F)c(CC(=O)O)c1

InChI

InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)

Property Name	Value
Molecular Formula	C16H13F4NO2
Molecular Weight	327.09
AlogP	4.18
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	49.33
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H13F4NO2

Molecular Weight

327.09

AlogP

4.18

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

49.33

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	220991-32-2
NORMAN SUSDAT
FDA SRS	Z588009C7C
PubChem	6433107

Resources

Reference

CAS NUMBER

220991-32-2

NORMAN SUSDAT

FDA SRS

Z588009C7C

PubChem

6433107

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

ROBENACOXIB

Structure

Physicochemical Descriptors

Cross References