EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	78V4Z852YQ
EPA CompTox	DTXSID10240470

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

78V4Z852YQ

EPA CompTox

DTXSID10240470


InChI Key	ITKHCBLEEGSDOF-UHFFFAOYSA-N
Smiles	N#CC=1C(F)=CC=CC1OCC=2C=CC=CC2
InChI	InChI=1/C14H10FNO/c15-13-7-4-8-14(12(13)9-16)17-10-11-5-2-1-3-6-11/h1-8H,10H2

InChI Key

ITKHCBLEEGSDOF-UHFFFAOYSA-N

Smiles

N#CC=1C(F)=CC=CC1OCC=2C=CC=CC2

InChI

InChI=1/C14H10FNO/c15-13-7-4-8-14(12(13)9-16)17-10-11-5-2-1-3-6-11/h1-8H,10H2

Property Name	Value
Molecular Formula	C14H10FNO
Molecular Weight	227.07
AlogP	3.28
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	33.02
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H10FNO

Molecular Weight

227.07

AlogP

3.28

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

33.02

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	94088-45-6
NORMAN SUSDAT
FDA SRS	78V4Z852YQ
PubChem	3023482

Resources

Reference

CAS NUMBER

94088-45-6

NORMAN SUSDAT

FDA SRS

78V4Z852YQ

PubChem

3023482

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

6-BENZYLOXY-2-FLUOROBENZONITRILE

Structure

Physicochemical Descriptors

Cross References