EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U8PH7N6MPJ
EPA CompTox	DTXSID50227947

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U8PH7N6MPJ

EPA CompTox

DTXSID50227947


InChI Key	MHKHJIJXMVHRAJ-UHFFFAOYSA-N
Smiles	O=C(C1=CC=C(F)C=C1)C2CC2
InChI	InChI=1/C10H9FO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7H,1-2H2

InChI Key

MHKHJIJXMVHRAJ-UHFFFAOYSA-N

Smiles

O=C(C1=CC=C(F)C=C1)C2CC2

InChI

InChI=1/C10H9FO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7H,1-2H2

Property Name	Value
Molecular Formula	C10H9FO
Molecular Weight	164.06
AlogP	2.42
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H9FO

Molecular Weight

164.06

AlogP

2.42

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	772-31-6
NORMAN SUSDAT
FDA SRS	U8PH7N6MPJ
PubChem	69876

Resources

Reference

CAS NUMBER

772-31-6

NORMAN SUSDAT

FDA SRS

U8PH7N6MPJ

PubChem

69876

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

CYCLOPROPYL 4-FLUOROPHENYL KETONE

Structure

Physicochemical Descriptors

Cross References