EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NKW4V930AO
EPA CompTox	DTXSID9064009

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NKW4V930AO

EPA CompTox

DTXSID9064009


InChI Key	IPNPFISPYWNXBR-UHFFFAOYSA-N
Smiles	CCn1c(C)nc2c1cccc2
InChI	InChI=1S/C10H12N2/c1-3-12-8(2)11-9-6-4-5-7-10(9)12/h4-7H,3H2,1-2H3

InChI Key

IPNPFISPYWNXBR-UHFFFAOYSA-N

Smiles

CCn1c(C)nc2c1cccc2

InChI

InChI=1S/C10H12N2/c1-3-12-8(2)11-9-6-4-5-7-10(9)12/h4-7H,3H2,1-2H3

Property Name	Value
Molecular Formula	C10H12N2
Molecular Weight	160.1
AlogP	2.36
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	17.82
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H12N2

Molecular Weight

160.1

AlogP

2.36

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

17.82

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	5805-76-5
NORMAN SUSDAT
FDA SRS	NKW4V930AO
PubChem	22054
ChemSpider	20723.0

Resources

Reference

CAS NUMBER

5805-76-5

NORMAN SUSDAT

FDA SRS

NKW4V930AO

PubChem

22054

ChemSpider

20723.0

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, 1-ETHYL-2-METHYL-

Structure

Physicochemical Descriptors

Cross References