EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CU9AQU8UAL
EPA CompTox	DTXSID6059946

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CU9AQU8UAL

EPA CompTox

DTXSID6059946


InChI Key	XZEDEVRSUANQEM-UHFFFAOYSA-N
Smiles	O=[N+]([O-])C1=CC(=CC=C1O)C(F)(F)F
InChI	InChI=1/C7H4F3NO3/c8-7(9,10)4-1-2-6(12)5(3-4)11(13)14/h1-3,12H

InChI Key

XZEDEVRSUANQEM-UHFFFAOYSA-N

Smiles

O=[N+]([O-])C1=CC(=CC=C1O)C(F)(F)F

InChI

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

Property Name	Value
Molecular Formula	C7H5F3NO3
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

C7H5F3NO3

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	400-99-7
NORMAN SUSDAT
FDA SRS	CU9AQU8UAL
PubChem	9816

Resources

Reference

CAS NUMBER

400-99-7

NORMAN SUSDAT

FDA SRS

CU9AQU8UAL

PubChem

9816

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

2-NITRO-4-(TRIFLUOROMETHYL)PHENOL

Structure

Physicochemical Descriptors

Cross References