EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OEE6QKB5MY
EPA CompTox	DTXSID3034618

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OEE6QKB5MY

EPA CompTox

DTXSID3034618


InChI Key	DNUAYCRATWAJQE-UHFFFAOYSA-N
Smiles	CCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C(=C(C=N2)C(F)(F)F)C)F)Cl
InChI	InChI=1S/C16H13ClF4N2O4/c1-3-26-14(24)7-27-13-5-12(11(18)4-10(13)17)23-15(25)8(2)9(6-22-23)16(19,20)21/h4-6H,3,7H2,1-2H3

InChI Key

DNUAYCRATWAJQE-UHFFFAOYSA-N

Smiles

CCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C(=C(C=N2)C(F)(F)F)C)F)Cl

InChI

InChI=1S/C16H13ClF4N2O4/c1-3-26-14(24)7-27-13-5-12(11(18)4-10(13)17)23-15(25)8(2)9(6-22-23)16(19,20)21/h4-6H,3,7H2,1-2H3

Property Name	Value
Molecular Formula	C16H13Cl1F4N2O4
Molecular Weight	408.05
AlogP	3.29
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	5.0
Polar Surface Area	70.42
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C16H13Cl1F4N2O4

Molecular Weight

408.05

AlogP

3.29

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

5.0

Polar Surface Area

70.42

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	188489-07-8
NORMAN SUSDAT
FDA SRS	OEE6QKB5MY
PubChem	3083546
ChemSpider	2340733.0

Resources

Reference

CAS NUMBER

188489-07-8

NORMAN SUSDAT

FDA SRS

OEE6QKB5MY

PubChem

3083546

ChemSpider

2340733.0

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

FLUFENPYR-ETHYL

Structure

Physicochemical Descriptors

Cross References