EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YOI3YUF0P3
EPA CompTox	DTXSID30187313

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YOI3YUF0P3

EPA CompTox

DTXSID30187313


InChI Key	AFNRMRFWCAJQGP-UHFFFAOYSA-N
Smiles	Cc1nc2c([nH]1)cc(C)c(C)c2
InChI	InChI=1S/C10H12N2/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3,(H,11,12)

InChI Key

AFNRMRFWCAJQGP-UHFFFAOYSA-N

Smiles

Cc1nc2c([nH]1)cc(C)c(C)c2

InChI

InChI=1S/C10H12N2/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3,(H,11,12)

Property Name	Value
Molecular Formula	C10H12N2
Molecular Weight	160.1
AlogP	2.49
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	28.68
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H12N2

Molecular Weight

160.1

AlogP

2.49

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

28.68

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	3363-56-2
NORMAN SUSDAT
FDA SRS	YOI3YUF0P3
PubChem	76891
ChemSpider	69342.0

Resources

Reference

CAS NUMBER

3363-56-2

NORMAN SUSDAT

FDA SRS

YOI3YUF0P3

PubChem

76891

ChemSpider

69342.0

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

2,5,6-TRIMETHYLBENZIMIDAZOLE

Structure

Physicochemical Descriptors

Cross References