EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UNN55GA2W2
EPA CompTox	DTXSID00183342

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UNN55GA2W2

EPA CompTox

DTXSID00183342


InChI Key	YPFQISHSXCFZMU-UHFFFAOYSA-N
Smiles	Cc1cc2c(cc1C)nc(N)[nH]2
InChI	InChI=1S/C9H11N3/c1-5-3-7-8(4-6(5)2)12-9(10)11-7/h3-4H,1-2H3,(H3,10,11,12)

InChI Key

YPFQISHSXCFZMU-UHFFFAOYSA-N

Smiles

Cc1cc2c(cc1C)nc(N)[nH]2

InChI

InChI=1S/C9H11N3/c1-5-3-7-8(4-6(5)2)12-9(10)11-7/h3-4H,1-2H3,(H3,10,11,12)

Property Name	Value
Molecular Formula	C9H11N3
Molecular Weight	161.1
AlogP	1.59
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	3.0
Polar Surface Area	55.43
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H11N3

Molecular Weight

161.1

AlogP

1.59

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

3.0

Polar Surface Area

55.43

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	29096-75-1
NORMAN SUSDAT
FDA SRS	UNN55GA2W2
PubChem	93125
ChemSpider	84071.0

Resources

Reference

CAS NUMBER

29096-75-1

NORMAN SUSDAT

FDA SRS

UNN55GA2W2

PubChem

93125

ChemSpider

84071.0

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

5,6-DIMETHYLBENZIMIDAZOL-2-YLAMINE

Structure

Physicochemical Descriptors

Cross References