EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y98DL78H3C
EPA CompTox	DTXSID40176197

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y98DL78H3C

EPA CompTox

DTXSID40176197


InChI Key	QLZDTHTXOUOSCV-UHFFFAOYSA-N
Smiles	Cc1ccc(C#N)c(C)c1
InChI	InChI=1S/C9H9N/c1-7-3-4-9(6-10)8(2)5-7/h3-5H,1-2H3

InChI Key

QLZDTHTXOUOSCV-UHFFFAOYSA-N

Smiles

Cc1ccc(C#N)c(C)c1

InChI

InChI=1S/C9H9N/c1-7-3-4-9(6-10)8(2)5-7/h3-5H,1-2H3

Property Name	Value
Molecular Formula	C9H9N1
Molecular Weight	131.07
AlogP	2.18
Hydrogen Bond Acceptor	1.0
Polar Surface Area	23.79
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H9N1

Molecular Weight

131.07

AlogP

2.18

Hydrogen Bond Acceptor

1.0

Polar Surface Area

23.79

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	21789-36-6
NORMAN SUSDAT
FDA SRS	Y98DL78H3C
PubChem	89046
ChemSpider	80350.0

Resources

Reference

CAS NUMBER

21789-36-6

NORMAN SUSDAT

FDA SRS

Y98DL78H3C

PubChem

89046

ChemSpider

80350.0

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

2,4-DIMETHYLBENZONITRILE

Structure

Physicochemical Descriptors

Cross References