EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IL7N0ZLT0A
EPA CompTox	DTXSID40192493

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IL7N0ZLT0A

EPA CompTox

DTXSID40192493


InChI Key	ANUSENKLRXGUHB-UHFFFAOYSA-N
Smiles	O=[N+]([O-])C1=CC=C(S)C=C1C(F)(F)F
InChI	InChI=1/C7H4F3NO2S/c8-7(9,10)5-3-4(14)1-2-6(5)11(12)13/h1-3,14H

InChI Key

ANUSENKLRXGUHB-UHFFFAOYSA-N

Smiles

O=[N+]([O-])C1=CC=C(S)C=C1C(F)(F)F

InChI

InChI=1/C7H4F3NO2S/c8-7(9,10)5-3-4(14)1-2-6(5)11(12)13/h1-3,14H

Property Name	Value
Molecular Formula	C7H5F3NO2S
Molecular Weight	222.99
AlogP	2.9
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	43.14
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H5F3NO2S

Molecular Weight

222.99

AlogP

2.9

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

43.14

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	39234-82-7
NORMAN SUSDAT
FDA SRS	IL7N0ZLT0A
PubChem	3016063

Resources

Reference

CAS NUMBER

39234-82-7

NORMAN SUSDAT

FDA SRS

IL7N0ZLT0A

PubChem

3016063

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

4-NITRO-3-(TRIFLUOROMETHYL)BENZENETHIOL

Structure

Physicochemical Descriptors

Cross References