EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I5L2UKK7P4
EPA CompTox	DTXSID10189491

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I5L2UKK7P4

EPA CompTox

DTXSID10189491


InChI Key	FLWUMGDFGOLPGQ-UHFFFAOYSA-N
Smiles	Oc1ccc(cc1)C(=O)c1cccnc1
InChI	InChI=1S/C12H9NO2/c14-11-5-3-9(4-6-11)12(15)10-2-1-7-13-8-10/h1-8,14H

InChI Key

FLWUMGDFGOLPGQ-UHFFFAOYSA-N

Smiles

Oc1ccc(cc1)C(=O)c1cccnc1

InChI

InChI=1S/C12H9NO2/c14-11-5-3-9(4-6-11)12(15)10-2-1-7-13-8-10/h1-8,14H

Property Name	Value
Molecular Formula	C12H9N1O2
Molecular Weight	199.06
AlogP	2.02
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	50.19
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H9N1O2

Molecular Weight

199.06

AlogP

2.02

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

50.19

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	35926-15-9
NORMAN SUSDAT
FDA SRS	I5L2UKK7P4
PubChem	3015820
ChemSpider	2283882.0

Resources

Reference

CAS NUMBER

35926-15-9

NORMAN SUSDAT

FDA SRS

I5L2UKK7P4

PubChem

3015820

ChemSpider

2283882.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

(4-HYDROXYPHENYL) 3-PYRIDYL KETONE

Structure

Physicochemical Descriptors

Cross References