EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4K2AC94LV5
EPA CompTox	DTXSID00210142

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4K2AC94LV5

EPA CompTox

DTXSID00210142


InChI Key	FZEDJUVQMGBVRC-UHFFFAOYSA-N
Smiles	CC(=O)c1c(C)n(nc1)c1ccccc1
InChI	InChI=1S/C12H12N2O/c1-9-12(10(2)15)8-13-14(9)11-6-4-3-5-7-11/h3-8H,1-2H3

InChI Key

FZEDJUVQMGBVRC-UHFFFAOYSA-N

Smiles

CC(=O)c1c(C)n(nc1)c1ccccc1

InChI

InChI=1S/C12H12N2O/c1-9-12(10(2)15)8-13-14(9)11-6-4-3-5-7-11/h3-8H,1-2H3

Property Name	Value
Molecular Formula	C12H12N2O1
Molecular Weight	200.09
AlogP	2.38
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	34.89
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H12N2O1

Molecular Weight

200.09

AlogP

2.38

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

34.89

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	6123-63-3
NORMAN SUSDAT
FDA SRS	4K2AC94LV5
PubChem	80207
ChemSpider	72451.0

Resources

Reference

CAS NUMBER

6123-63-3

NORMAN SUSDAT

FDA SRS

4K2AC94LV5

PubChem

80207

ChemSpider

72451.0

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-(5-METHYL-1-PHENYL-1H-PYRAZOL-4-YL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References