EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J2Y3R9QBH4
EPA CompTox	DTXSID50221369

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J2Y3R9QBH4

EPA CompTox

DTXSID50221369


InChI Key	NMDIWHQRZLXXNV-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)C1(CC1)C#N
InChI	InChI=1S/C11H11N/c1-9-2-4-10(5-3-9)11(8-12)6-7-11/h2-5H,6-7H2,1H3

InChI Key

NMDIWHQRZLXXNV-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)C1(CC1)C#N

InChI

InChI=1S/C11H11N/c1-9-2-4-10(5-3-9)11(8-12)6-7-11/h2-5H,6-7H2,1H3

Property Name	Value
Molecular Formula	C11H11N1
Molecular Weight	157.09
AlogP	2.55
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	23.79
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H11N1

Molecular Weight

157.09

AlogP

2.55

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

23.79

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	71172-78-6
NORMAN SUSDAT
FDA SRS	J2Y3R9QBH4
PubChem	98628
ChemSpider	89071.0

Resources

Reference

CAS NUMBER

71172-78-6

NORMAN SUSDAT

FDA SRS

J2Y3R9QBH4

PubChem

98628

ChemSpider

89071.0

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

1-(P-TOLYL)CYCLOPROPANECARBONITRILE

Structure

Physicochemical Descriptors

Cross References