EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8G09Z6AF2T
EPA CompTox	DTXSID60863597

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8G09Z6AF2T

EPA CompTox

DTXSID60863597


InChI Key	NEGMMKYAVYNLCG-UHFFFAOYSA-N
Smiles	CCC1(C(=O)NC(=O)N1C)C2=CC=CC=C2
InChI	InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)13-11(16)14(12)2/h4-8H,3H2,1-2H3,(H,13,15,16)

InChI Key

NEGMMKYAVYNLCG-UHFFFAOYSA-N

Smiles

CCC1(C(=O)NC(=O)N1C)C2=CC=CC=C2

InChI

InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)13-11(16)14(12)2/h4-8H,3H2,1-2H3,(H,13,15,16)

Property Name	Value
Molecular Formula	C12H14N2O2
Molecular Weight	218.11
AlogP	2.31
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	52.9
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H14N2O2

Molecular Weight

218.11

AlogP

2.31

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

52.9

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	5696-06-0
NORMAN SUSDAT
FDA SRS	8G09Z6AF2T
PubChem	21908
ChemSpider	20592.0

Resources

Reference

CAS NUMBER

5696-06-0

NORMAN SUSDAT

FDA SRS

8G09Z6AF2T

PubChem

21908

ChemSpider

20592.0

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

METHETOIN

Structure

Physicochemical Descriptors

Cross References