EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S0EIQ4F6KN
EPA CompTox	DTXSID301337352

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S0EIQ4F6KN

EPA CompTox

DTXSID301337352


InChI Key	IRJQWZWMQCVOLA-DNTJNYDQSA-N
Smiles	CC(=N/NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(O)=O
InChI	InChI=1S/C15H12F2N4O3/c1-8(13-12(14(22)23)3-2-4-18-13)20-21-15(24)19-11-6-9(16)5-10(17)7-11/h2-7H,1H3,(H,22,23)(H2,19,21,24)/b20-8+

InChI Key

IRJQWZWMQCVOLA-DNTJNYDQSA-N

Smiles

CC(=N/NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(O)=O

InChI

InChI=1S/C15H12F2N4O3/c1-8(13-12(14(22)23)3-2-4-18-13)20-21-15(24)19-11-6-9(16)5-10(17)7-11/h2-7H,1H3,(H,22,23)(H2,19,21,24)/b20-8+

Property Name	Value
Molecular Formula	C15H12F2N4O3
Molecular Weight	334.09
AlogP	2.62
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	107.17
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C15H12F2N4O3

Molecular Weight

334.09

AlogP

2.62

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

107.17

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	1957168-02-3
NORMAN SUSDAT
FDA SRS	S0EIQ4F6KN
PubChem	6125184
ChemSpider	4816775.0

Resources

Reference

CAS NUMBER

1957168-02-3

NORMAN SUSDAT

FDA SRS

S0EIQ4F6KN

PubChem

6125184

ChemSpider

4816775.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

DIFLUFENZOPYR

Structure

Physicochemical Descriptors

Cross References