EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DS77UTC4UG
EPA CompTox	DTXSID90217448

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DS77UTC4UG

EPA CompTox

DTXSID90217448


InChI Key	KRAMFLATTKXGOW-UHFFFAOYSA-N
Smiles	O=C=NC1=CC(F)=CC=C1C
InChI	InChI=1/C8H6FNO/c1-6-2-3-7(9)4-8(6)10-5-11/h2-4H,1H3

InChI Key

KRAMFLATTKXGOW-UHFFFAOYSA-N

Smiles

O=C=NC1=CC(F)=CC=C1C

InChI

InChI=1/C8H6FNO/c1-6-2-3-7(9)4-8(6)10-5-11/h2-4H,1H3

Property Name	Value
Molecular Formula	C8H6FNO
Molecular Weight	151.04
AlogP	2.1
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	29.43
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H6FNO

Molecular Weight

151.04

AlogP

2.1

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

29.43

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	67191-93-9
NORMAN SUSDAT
FDA SRS	DS77UTC4UG
PubChem	2734879

Resources

Reference

CAS NUMBER

67191-93-9

NORMAN SUSDAT

FDA SRS

DS77UTC4UG

PubChem

2734879

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

5-FLUORO-O-TOLYL ISOCYANATE

Structure

Physicochemical Descriptors

Cross References