EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3KJ99Q6LX2
EPA CompTox	DTXSID6059102

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3KJ99Q6LX2

EPA CompTox

DTXSID6059102


InChI Key	IXXLKTZOCSRXEM-UHFFFAOYSA-N
Smiles	CN(CCC#N)c1ccccc1
InChI	InChI=1S/C10H12N2/c1-12(9-5-8-11)10-6-3-2-4-7-10/h2-4,6-7H,5,9H2,1H3

InChI Key

IXXLKTZOCSRXEM-UHFFFAOYSA-N

Smiles

CN(CCC#N)c1ccccc1

InChI

InChI=1S/C10H12N2/c1-12(9-5-8-11)10-6-3-2-4-7-10/h2-4,6-7H,5,9H2,1H3

Property Name	Value
Molecular Formula	C10H12N2
Molecular Weight	160.1
AlogP	2.04
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	27.03
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H12N2

Molecular Weight

160.1

AlogP

2.04

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

27.03

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	94-34-8
NORMAN SUSDAT
FDA SRS	3KJ99Q6LX2
PubChem	66748
ChemSpider	60114.0

Resources

Reference

CAS NUMBER

94-34-8

NORMAN SUSDAT

FDA SRS

3KJ99Q6LX2

PubChem

66748

ChemSpider

60114.0

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...

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Last update: Monday, 3 November 2025

PROPANENITRILE, 3-(METHYLPHENYLAMINO)-

Structure

Physicochemical Descriptors

Cross References