EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I86O3K6LPN
EPA CompTox	DTXSID0051940

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I86O3K6LPN

EPA CompTox

DTXSID0051940


InChI Key	SJSJAWHHGDPBOC-UHFFFAOYSA-N
Smiles	CC1(C)CN(NC1=O)c1ccccc1
InChI	InChI=1S/C11H14N2O/c1-11(2)8-13(12-10(11)14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,12,14)

InChI Key

SJSJAWHHGDPBOC-UHFFFAOYSA-N

Smiles

CC1(C)CN(NC1=O)c1ccccc1

InChI

InChI=1S/C11H14N2O/c1-11(2)8-13(12-10(11)14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,12,14)

Property Name	Value
Molecular Formula	C11H14N2O1
Molecular Weight	190.11
AlogP	2.4
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	35.83
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H14N2O1

Molecular Weight

190.11

AlogP

2.4

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

35.83

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2654-58-2
NORMAN SUSDAT
FDA SRS	I86O3K6LPN
PubChem	75861
ChemSpider	68367.0

Resources

Reference

CAS NUMBER

2654-58-2

NORMAN SUSDAT

FDA SRS

I86O3K6LPN

PubChem

75861

ChemSpider

68367.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

4,4-DIMETHYL-1-PHENYL-3-PYRAZOLIDONE

Structure

Physicochemical Descriptors

Cross References