EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2K2RPS539D
EPA CompTox	DTXSID3057777

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2K2RPS539D

EPA CompTox

DTXSID3057777


InChI Key	FNWWTNNFZGBMEM-UHFFFAOYSA-N
Smiles	N#CC1(C2=CC=C(F)C=C2)CCC(=O)CC1
InChI	InChI=1/C13H12FNO/c14-11-3-1-10(2-4-11)13(9-15)7-5-12(16)6-8-13/h1-4H,5-8H2

InChI Key

FNWWTNNFZGBMEM-UHFFFAOYSA-N

Smiles

N#CC1(C2=CC=C(F)C=C2)CCC(=O)CC1

InChI

InChI=1/C13H12FNO/c14-11-3-1-10(2-4-11)13(9-15)7-5-12(16)6-8-13/h1-4H,5-8H2

Property Name	Value
Molecular Formula	C13H12FNO
Molecular Weight	217.09
AlogP	2.73
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	40.86
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H12FNO

Molecular Weight

217.09

AlogP

2.73

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

40.86

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	56326-98-8
NORMAN SUSDAT
FDA SRS	2K2RPS539D
PubChem	91805

Resources

Reference

CAS NUMBER

56326-98-8

NORMAN SUSDAT

FDA SRS

2K2RPS539D

PubChem

91805

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1-(4-FLUOROPHENYL)-4-OXOCYCLOHEXANECARBONITRILE

Structure

Physicochemical Descriptors

Cross References