EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SG5W3N5HYJ
EPA CompTox	DTXSID40146234

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SG5W3N5HYJ

EPA CompTox

DTXSID40146234


InChI Key	LFIWXXXFJFOECP-UHFFFAOYSA-N
Smiles	NCc1ccc(cc1)C#N
InChI	InChI=1S/C8H8N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5,9H2

InChI Key

LFIWXXXFJFOECP-UHFFFAOYSA-N

Smiles

NCc1ccc(cc1)C#N

InChI

InChI=1S/C8H8N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5,9H2

Property Name	Value
Molecular Formula	C8H8N2
Molecular Weight	132.07
AlogP	1.02
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	49.81
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H8N2

Molecular Weight

132.07

AlogP

1.02

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

49.81

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	10406-25-4
NORMAN SUSDAT
FDA SRS	SG5W3N5HYJ
PubChem	82608
ChemSpider	74547.0

Resources

Reference

CAS NUMBER

10406-25-4

NORMAN SUSDAT

FDA SRS

SG5W3N5HYJ

PubChem

82608

ChemSpider

74547.0

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

4-(AMINOMETHYL)BENZONITRILE

Structure

Physicochemical Descriptors

Cross References