EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X4KFZ8W2X2
EPA CompTox	DTXSID10334282

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X4KFZ8W2X2

EPA CompTox

DTXSID10334282


InChI Key	QQHNNQCWKYFNAC-UHFFFAOYSA-N
Smiles	COC(=O)c1cccc(c1)C(F)(F)F
InChI	InChI=1S/C9H7F3O2/c1-14-8(13)6-3-2-4-7(5-6)9(10,11)12/h2-5H,1H3

InChI Key

QQHNNQCWKYFNAC-UHFFFAOYSA-N

Smiles

COC(=O)c1cccc(c1)C(F)(F)F

InChI

InChI=1S/C9H7F3O2/c1-14-8(13)6-3-2-4-7(5-6)9(10,11)12/h2-5H,1H3

Property Name	Value
Molecular Formula	C9H7F3O2
Molecular Weight	204.04
AlogP	2.49
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	26.3
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H7F3O2

Molecular Weight

204.04

AlogP

2.49

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

26.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2557-13-3
NORMAN SUSDAT
FDA SRS	X4KFZ8W2X2
PubChem	520213
ChemSpider	453766.0

Resources

Reference

CAS NUMBER

2557-13-3

NORMAN SUSDAT

FDA SRS

X4KFZ8W2X2

PubChem

520213

ChemSpider

453766.0

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

METHYL 3-(TRIFLUOROMETHYL)BENZOATE

Structure

Physicochemical Descriptors

Cross References