EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KKS8BX5SNW
EPA CompTox	DTXSID6058057

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KKS8BX5SNW

EPA CompTox

DTXSID6058057


InChI Key	MIOBBYRMXGNORL-UHFFFAOYSA-N
Smiles	CC(=O)N1C2=C(CN(C1=O)NCC3=CN=CC=C3)C=C(C=C2)C(C(F)(F)F)(C(F)(F)F)F
InChI	InChI=1S/C19H15F7N4O2/c1-11(31)30-15-5-4-14(17(20,18(21,22)23)19(24,25)26)7-13(15)10-29(16(30)32)28-9-12-3-2-6-27-8-12/h2-8,28H,9-10H2,1H3

InChI Key

MIOBBYRMXGNORL-UHFFFAOYSA-N

Smiles

CC(=O)N1C2=C(CN(C1=O)NCC3=CN=CC=C3)C=C(C=C2)C(C(F)(F)F)(C(F)(F)F)F

InChI

InChI=1S/C19H15F7N4O2/c1-11(31)30-15-5-4-14(17(20,18(21,22)23)19(24,25)26)7-13(15)10-29(16(30)32)28-9-12-3-2-6-27-8-12/h2-8,28H,9-10H2,1H3

Property Name	Value
Molecular Formula	C19H15F7N4O2
Molecular Weight	464.11
AlogP	4.36
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	65.54
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C19H15F7N4O2

Molecular Weight

464.11

AlogP

4.36

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

65.54

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	337458-27-2
NORMAN SUSDAT
FDA SRS	KKS8BX5SNW
PubChem	11842644
ChemSpider	10017121.0

Resources

Reference

CAS NUMBER

337458-27-2

NORMAN SUSDAT

FDA SRS

KKS8BX5SNW

PubChem

11842644

ChemSpider

10017121.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

PYRIFLUQUINAZON

Structure

Physicochemical Descriptors

Cross References