EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YGA7M5S9H4
EPA CompTox	DTXSID30187419

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YGA7M5S9H4

EPA CompTox

DTXSID30187419


InChI Key	BYKWSKWKQONOOH-UHFFFAOYSA-N
Smiles	CCCc1nccc(c1)C#N
InChI	InChI=1S/C9H10N2/c1-2-3-9-6-8(7-10)4-5-11-9/h4-6H,2-3H2,1H3

InChI Key

BYKWSKWKQONOOH-UHFFFAOYSA-N

Smiles

CCCc1nccc(c1)C#N

InChI

InChI=1S/C9H10N2/c1-2-3-9-6-8(7-10)4-5-11-9/h4-6H,2-3H2,1H3

Property Name	Value
Molecular Formula	C9H10N2
Molecular Weight	146.08
AlogP	1.91
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	36.68
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H10N2

Molecular Weight

146.08

AlogP

1.91

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

36.68

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	33744-19-3
NORMAN SUSDAT
FDA SRS	YGA7M5S9H4
PubChem	118546
ChemSpider	82726.0

Resources

Reference

CAS NUMBER

33744-19-3

NORMAN SUSDAT

FDA SRS

YGA7M5S9H4

PubChem

118546

ChemSpider

82726.0

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

2-PROPYLISONICOTINONITRILE

Structure

Physicochemical Descriptors

Cross References