EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NN52L84T3A
EPA CompTox	DTXSID20222808

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NN52L84T3A

EPA CompTox

DTXSID20222808


InChI Key	HVFQJWGYVXKLTE-UHFFFAOYSA-N
Smiles	O=C(O)C=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F
InChI	InChI=1/C9H4F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H,16,17)

InChI Key

HVFQJWGYVXKLTE-UHFFFAOYSA-N

Smiles

O=C(O)C=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F

InChI

InChI=1/C9H4F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H,16,17)

Property Name	Value
Molecular Formula	C9H4F6O2
Molecular Weight	258.01
AlogP	3.42
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	37.3
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C9H4F6O2

Molecular Weight

258.01

AlogP

3.42

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

37.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	725-89-3
NORMAN SUSDAT
FDA SRS	NN52L84T3A
PubChem	12889

Resources

Reference

CAS NUMBER

725-89-3

NORMAN SUSDAT

FDA SRS

NN52L84T3A

PubChem

12889

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

3,5-BIS(TRIFLUOROMETHYL)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References