EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R42O298O4W
EPA CompTox	DTXSID30231623

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R42O298O4W

EPA CompTox

DTXSID30231623


InChI Key	PTBPTNCGZUOCBK-UHFFFAOYSA-N
Smiles	Cc1nc(C)c(C)[nH]1
InChI	InChI=1S/C6H10N2/c1-4-5(2)8-6(3)7-4/h1-3H3,(H,7,8)

InChI Key

PTBPTNCGZUOCBK-UHFFFAOYSA-N

Smiles

Cc1nc(C)c(C)[nH]1

InChI

InChI=1S/C6H10N2/c1-4-5(2)8-6(3)7-4/h1-3H3,(H,7,8)

Property Name	Value
Molecular Formula	C6H10N2
Molecular Weight	110.08
AlogP	1.33
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	28.68
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C6H10N2

Molecular Weight

110.08

AlogP

1.33

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

28.68

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	822-90-2
NORMAN SUSDAT
FDA SRS	R42O298O4W
PubChem	69976
ChemSpider	63168.0

Resources

Reference

CAS NUMBER

822-90-2

NORMAN SUSDAT

FDA SRS

R42O298O4W

PubChem

69976

ChemSpider

63168.0

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

2,4,5-TRIMETHYLIMIDAZOLE

Structure

Physicochemical Descriptors

Cross References