EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	92WAP6RV75
EPA CompTox	DTXSID0059954

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

92WAP6RV75

EPA CompTox

DTXSID0059954


InChI Key	JZTPKAROPNTQQV-UHFFFAOYSA-N
Smiles	N#CC=1C=CC=C(F)C1
InChI	InChI=1/C7H4FN/c8-7-3-1-2-6(4-7)5-9/h1-4H

InChI Key

JZTPKAROPNTQQV-UHFFFAOYSA-N

Smiles

N#CC=1C=CC=C(F)C1

InChI

InChI=1/C7H4FN/c8-7-3-1-2-6(4-7)5-9/h1-4H

Property Name	Value
Molecular Formula	C7H4FN
Molecular Weight	121.03
AlogP	1.7
Hydrogen Bond Acceptor	1.0
Polar Surface Area	23.79
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H4FN

Molecular Weight

121.03

AlogP

1.7

Hydrogen Bond Acceptor

1.0

Polar Surface Area

23.79

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	403-54-3
NORMAN SUSDAT
FDA SRS	92WAP6RV75
PubChem	67880

Resources

Reference

CAS NUMBER

403-54-3

NORMAN SUSDAT

FDA SRS

92WAP6RV75

PubChem

67880

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-FLUOROBENZONITRILE

Structure

Physicochemical Descriptors

Cross References