EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FG7DYB4F07
EPA CompTox	DTXSID0047294

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FG7DYB4F07

EPA CompTox

DTXSID0047294


InChI Key	UACOXBQBNWQWOK-UHFFFAOYSA-N
Smiles	CC(C)C1=NN=C2N1C=C(C=C2)C3=C(N=CO3)C4=C(C=CC(=C4)F)F
InChI	InChI=1S/C18H14F2N4O/c1-10(2)18-23-22-15-6-3-11(8-24(15)18)17-16(21-9-25-17)13-7-12(19)4-5-14(13)20/h3-10H,1-2H3

InChI Key

UACOXBQBNWQWOK-UHFFFAOYSA-N

Smiles

CC(C)C1=NN=C2N1C=C(C=C2)C3=C(N=CO3)C4=C(C=CC(=C4)F)F

InChI

InChI=1S/C18H14F2N4O/c1-10(2)18-23-22-15-6-3-11(8-24(15)18)17-16(21-9-25-17)13-7-12(19)4-5-14(13)20/h3-10H,1-2H3

Property Name	Value
Molecular Formula	C18H14F2N4O1
Molecular Weight	340.11
AlogP	4.45
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	56.22
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H14F2N4O1

Molecular Weight

340.11

AlogP

4.45

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

56.22

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	668981-02-0
NORMAN SUSDAT
FDA SRS	FG7DYB4F07
PubChem	9949821
ChemSpider	8125432.0

Resources

Reference

CAS NUMBER

668981-02-0

NORMAN SUSDAT

FDA SRS

FG7DYB4F07

PubChem

9949821

ChemSpider

8125432.0

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

CP-863187

Structure

Physicochemical Descriptors

Cross References