EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	96W52A3IFS
EPA CompTox	DTXSID7021788

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

96W52A3IFS

EPA CompTox

DTXSID7021788


InChI Key	ZEFMBAFMCSYJOO-UHFFFAOYSA-N
Smiles	Oc1ccc(c(c1)C(F)(F)F)N(=O)=O
InChI	InChI=1S/C7H4F3NO3/c8-7(9,10)5-3-4(12)1-2-6(5)11(13)14/h1-3,12H

InChI Key

ZEFMBAFMCSYJOO-UHFFFAOYSA-N

Smiles

Oc1ccc(c(c1)C(F)(F)F)N(=O)=O

InChI

InChI=1S/C7H4F3NO3/c8-7(9,10)5-3-4(12)1-2-6(5)11(13)14/h1-3,12H

Property Name	Value
Molecular Formula	C7H4F3N1O3
Molecular Weight	207.01
AlogP	2.32
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	63.37
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H4F3N1O3

Molecular Weight

207.01

AlogP

2.32

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

63.37

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	88-30-2
NORMAN SUSDAT
FDA SRS	96W52A3IFS
PubChem	6931
ChemSpider	6665.0

Resources

Reference

CAS NUMBER

88-30-2

NORMAN SUSDAT

FDA SRS

96W52A3IFS

PubChem

6931

ChemSpider

6665.0

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

3-TRIFLUOROMETHYL-4-NITROPHENOL

Structure

Physicochemical Descriptors

Cross References