EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3FT64DYG8K
EPA CompTox	DTXSID5034355

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3FT64DYG8K

EPA CompTox

DTXSID5034355


InChI Key	XAIPTRIXGHTTNT-UHFFFAOYSA-N
Smiles	FC(F)(F)Oc1ccc(NC(=O)NC(=O)c2ccccc2Cl)cc1
InChI	InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)

InChI Key

XAIPTRIXGHTTNT-UHFFFAOYSA-N

Smiles

FC(F)(F)Oc1ccc(NC(=O)NC(=O)c2ccccc2Cl)cc1

InChI

InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)

Property Name	Value
Molecular Formula	C15H10Cl1F3N2O3
Molecular Weight	358.03
AlogP	4.78
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	70.92
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C15H10Cl1F3N2O3

Molecular Weight

358.03

AlogP

4.78

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

70.92

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	64628-44-0
NORMAN SUSDAT
FDA SRS	3FT64DYG8K
PubChem	47445
ChemSpider	43172.0

Resources

Reference

CAS NUMBER

64628-44-0

NORMAN SUSDAT

FDA SRS

3FT64DYG8K

PubChem

47445

ChemSpider

43172.0

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

TRIFLUMURON

Structure

Physicochemical Descriptors

Cross References