EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
UNII	59MUO871OM
EPA CompTox	DTXSID8044412

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

UNII

59MUO871OM

EPA CompTox

DTXSID8044412


InChI Key	ZZEYCGJAYIHIAZ-UHFFFAOYNA-N
Smiles	CC1CN(NC1=O)c1ccccc1
InChI	InChI=1S/C10H12N2O/c1-8-7-12(11-10(8)13)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,13)/t8-/m1/s1

InChI Key

ZZEYCGJAYIHIAZ-UHFFFAOYNA-N

Smiles

CC1CN(NC1=O)c1ccccc1

InChI

InChI=1S/C10H12N2O/c1-8-7-12(11-10(8)13)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,13)/t8-/m1/s1

Property Name	Value
Molecular Formula	C10H12N2O1
Molecular Weight	176.09
AlogP	2.01
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	35.83
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H12N2O1

Molecular Weight

176.09

AlogP

2.01

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

35.83

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	2654-57-1
NORMAN SUSDAT
FDA SRS	59MUO871OM
ChemSpider	88746.0

Resources

Reference

CAS NUMBER

2654-57-1

NORMAN SUSDAT

FDA SRS

59MUO871OM

ChemSpider

88746.0

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-METHYL-1-PHENYLPYRAZOLIDIN-3-ONE

Structure

Physicochemical Descriptors

Cross References