EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N4SU83BW94
EPA CompTox	DTXSID10182604

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N4SU83BW94

EPA CompTox

DTXSID10182604


InChI Key	BANVZEUCJHUPOI-UHFFFAOYSA-N
Smiles	O=C(C)CC=1C=CC=CC1F
InChI	InChI=1/C9H9FO/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3

InChI Key

BANVZEUCJHUPOI-UHFFFAOYSA-N

Smiles

O=C(C)CC=1C=CC=CC1F

InChI

InChI=1/C9H9FO/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3

Property Name	Value
Molecular Formula	C9H9FO
Molecular Weight	152.06
AlogP	1.96
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H9FO

Molecular Weight

152.06

AlogP

1.96

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	2836-82-0
NORMAN SUSDAT
FDA SRS	N4SU83BW94
PubChem	76086

Resources

Reference

CAS NUMBER

2836-82-0

NORMAN SUSDAT

FDA SRS

N4SU83BW94

PubChem

76086

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-(2-FLUOROPHENYL)ACETONE

Structure

Physicochemical Descriptors

Cross References