EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P7D3BF9SJM
EPA CompTox	DTXSID6060008

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P7D3BF9SJM

EPA CompTox

DTXSID6060008


InChI Key	KMHLGVTVACLEJE-UHFFFAOYSA-N
Smiles	FC1=CC=C(N)C(=C1)C
InChI	InChI=1/C7H8FN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3

InChI Key

KMHLGVTVACLEJE-UHFFFAOYSA-N

Smiles

FC1=CC=C(N)C(=C1)C

InChI

InChI=1/C7H8FN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3

Property Name	Value
Molecular Formula	C7H8FN
Molecular Weight	125.06
AlogP	1.72
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	26.02
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H8FN

Molecular Weight

125.06

AlogP

1.72

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

26.02

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	452-71-1
NORMAN SUSDAT
FDA SRS	P7D3BF9SJM
PubChem	67982

Resources

Reference

CAS NUMBER

452-71-1

NORMAN SUSDAT

FDA SRS

P7D3BF9SJM

PubChem

67982

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-FLUOROTOLUIDINE

Structure

Physicochemical Descriptors

Cross References