EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9042673

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9042673


InChI Key	OUBCNLGXQFSTLU-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc(ccc1C(=O)C1C(=O)CCCC1=O)C(F)(F)F
InChI	InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2

InChI Key

OUBCNLGXQFSTLU-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc(ccc1C(=O)C1C(=O)CCCC1=O)C(F)(F)F

InChI

InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2

Property Name	Value
Molecular Formula	C14H10F3N1O5
Molecular Weight	329.05
AlogP	2.73
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	94.35
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C14H10F3N1O5

Molecular Weight

329.05

AlogP

2.73

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

94.35

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	104206-65-7
NORMAN SUSDAT
PubChem	115355
ChemSpider	103195.0

Resources

Reference

CAS NUMBER

104206-65-7

NORMAN SUSDAT

PubChem

115355

ChemSpider

103195.0

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

2-(2-NITRO-4-TRIFLUOROMETHYLBENZOYL)-1,3-CYCLOHEXANEDIONE

Structure

Physicochemical Descriptors

Cross References