EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VK65R23ZZK
EPA CompTox	DTXSID30183673

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VK65R23ZZK

EPA CompTox

DTXSID30183673


InChI Key	WOJADIOTNFDWNQ-UHFFFAOYSA-N
Smiles	Cc1cccc(CC#N)c1
InChI	InChI=1S/C9H9N/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7H,5H2,1H3

InChI Key

WOJADIOTNFDWNQ-UHFFFAOYSA-N

Smiles

Cc1cccc(CC#N)c1

InChI

InChI=1S/C9H9N/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7H,5H2,1H3

Property Name	Value
Molecular Formula	C9H9N1
Molecular Weight	131.07
AlogP	2.06
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	23.79
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H9N1

Molecular Weight

131.07

AlogP

2.06

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

23.79

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	2947-60-6
NORMAN SUSDAT
FDA SRS	VK65R23ZZK
PubChem	76279
ChemSpider	68758.0

Resources

Reference

CAS NUMBER

2947-60-6

NORMAN SUSDAT

FDA SRS

VK65R23ZZK

PubChem

76279

ChemSpider

68758.0

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

M-METHYLPHENYLACETONITRILE

Structure

Physicochemical Descriptors

Cross References