EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X4PQH6DT4D
EPA CompTox	DTXSID00167283

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X4PQH6DT4D

EPA CompTox

DTXSID00167283


InChI Key	CMOXTMGJZNCXEI-UHFFFAOYSA-N
Smiles	O=C(Cc1ncccc1)c1ccccc1
InChI	InChI=1S/C13H11NO/c15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14-12/h1-9H,10H2

InChI Key

CMOXTMGJZNCXEI-UHFFFAOYSA-N

Smiles

O=C(Cc1ncccc1)c1ccccc1

InChI

InChI=1S/C13H11NO/c15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14-12/h1-9H,10H2

Property Name	Value
Molecular Formula	C13H11N1O1
Molecular Weight	197.08
AlogP	2.51
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	29.96
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H11N1O1

Molecular Weight

197.08

AlogP

2.51

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

29.96

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	1620-53-7
NORMAN SUSDAT
FDA SRS	X4PQH6DT4D
PubChem	74179
ChemSpider	66788.0

Resources

Reference

CAS NUMBER

1620-53-7

NORMAN SUSDAT

FDA SRS

X4PQH6DT4D

PubChem

74179

ChemSpider

66788.0

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...

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Last update: Monday, 3 November 2025

1-PHENYL-2-(PYRIDIN-2-YL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References