EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00181323

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00181323


InChI Key	LGNVAEIITHYWCG-UHFFFAOYSA-N
Smiles	Cc1ccc(C#N)c(N)c1
InChI	InChI=1S/C8H8N2/c1-6-2-3-7(5-9)8(10)4-6/h2-4H,10H2,1H3

InChI Key

LGNVAEIITHYWCG-UHFFFAOYSA-N

Smiles

Cc1ccc(C#N)c(N)c1

InChI

InChI=1S/C8H8N2/c1-6-2-3-7(5-9)8(10)4-6/h2-4H,10H2,1H3

Property Name	Value
Molecular Formula	C8H8N2
Molecular Weight	132.07
AlogP	1.45
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	49.81
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H8N2

Molecular Weight

132.07

AlogP

1.45

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

49.81

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	26830-96-6
NORMAN SUSDAT
PubChem	2801276
ChemSpider	2029013.0

Resources

Reference

CAS NUMBER

26830-96-6

NORMAN SUSDAT

PubChem

2801276

ChemSpider

2029013.0

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-AMINO-4-METHYLBENZONITRILE

Structure

Physicochemical Descriptors

Cross References