EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4GW50R449T
EPA CompTox	DTXSID3032620

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4GW50R449T

EPA CompTox

DTXSID3032620


InChI Key	RGNPBRKPHBKNKX-UHFFFAOYSA-N
Smiles	FC(F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl
InChI	InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)

InChI Key

RGNPBRKPHBKNKX-UHFFFAOYSA-N

Smiles

FC(F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl

InChI

InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)

Property Name	Value
Molecular Formula	C16H8Cl2F6N2O3
Molecular Weight	459.98
AlogP	6.06
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	74.41
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C16H8Cl2F6N2O3

Molecular Weight

459.98

AlogP

6.06

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

74.41

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	86479-06-3
NORMAN SUSDAT
FDA SRS	4GW50R449T
PubChem	91741
ChemSpider	82839.0

Resources

Reference

CAS NUMBER

86479-06-3

NORMAN SUSDAT

FDA SRS

4GW50R449T

PubChem

91741

ChemSpider

82839.0

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

HEXAFLUMURON

Structure

Physicochemical Descriptors

Cross References