EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	553XI1DS20
EPA CompTox	DTXSID70870631

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

553XI1DS20

EPA CompTox

DTXSID70870631


InChI Key	LJUQGASMPRMWIW-UHFFFAOYSA-N
Smiles	CC1=CC2=C(C=C1C)N=CN2
InChI	InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)

InChI Key

LJUQGASMPRMWIW-UHFFFAOYSA-N

Smiles

CC1=CC2=C(C=C1C)N=CN2

InChI

InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)

Property Name	Value
Molecular Formula	C9H10N2
Molecular Weight	146.08
AlogP	2.18
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	28.68
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H10N2

Molecular Weight

146.08

AlogP

2.18

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

28.68

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	582-60-5
NORMAN SUSDAT
FDA SRS	553XI1DS20
PubChem	675
ChemSpider	655.0

Resources

Reference

CAS NUMBER

582-60-5

NORMAN SUSDAT

FDA SRS

553XI1DS20

PubChem

675

ChemSpider

655.0

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

1H-BENZIMIDAZOLE, 5,6-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References