EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R56855UC8Y
EPA CompTox	DTXSID1060639

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R56855UC8Y

EPA CompTox

DTXSID1060639


InChI Key	RWXZXCZBMQPOBF-UHFFFAOYSA-N
Smiles	Cc1cc2c(cc1)nc[nH]2
InChI	InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)

InChI Key

RWXZXCZBMQPOBF-UHFFFAOYSA-N

Smiles

Cc1cc2c(cc1)nc[nH]2

InChI

InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)

Property Name	Value
Molecular Formula	C8H8N2
Molecular Weight	132.07
AlogP	1.87
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	28.68
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H8N2

Molecular Weight

132.07

AlogP

1.87

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

28.68

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	614-97-1
NORMAN SUSDAT
FDA SRS	R56855UC8Y
PubChem	11979
ChemSpider	11484.0

Resources

Reference

CAS NUMBER

614-97-1

NORMAN SUSDAT

FDA SRS

R56855UC8Y

PubChem

11979

ChemSpider

11484.0

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-METHYL-

Structure

Physicochemical Descriptors

Cross References