EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50235582

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50235582


InChI Key	XWKAZXKJYHZGAI-UHFFFAOYSA-N
Smiles	CC(=O)N1N(CC(C)(C)C1=O)c1ccccc1
InChI	InChI=1S/C13H16N2O2/c1-10(16)15-12(17)13(2,3)9-14(15)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3

InChI Key

XWKAZXKJYHZGAI-UHFFFAOYSA-N

Smiles

CC(=O)N1N(CC(C)(C)C1=O)c1ccccc1

InChI

InChI=1S/C13H16N2O2/c1-10(16)15-12(17)13(2,3)9-14(15)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3

Property Name	Value
Molecular Formula	C13H16N2O2
Molecular Weight	232.12
AlogP	1.82
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	40.62
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H16N2O2

Molecular Weight

232.12

AlogP

1.82

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

40.62

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	86475-37-8
NORMAN SUSDAT
PubChem	522858
ChemSpider	456089.0

Resources

Reference

CAS NUMBER

86475-37-8

NORMAN SUSDAT

PubChem

522858

ChemSpider

456089.0

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

2-ACETYL-4,4-DIMETHYL-1-PHENYLPYRAZOLIDIN-3-ONE

Structure

Physicochemical Descriptors

Cross References