EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ULS5W2DPR3
EPA CompTox	DTXSID20219031

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ULS5W2DPR3

EPA CompTox

DTXSID20219031


InChI Key	GTHMJIFNCGSBJT-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)C1(CCCC1)C#N
InChI	InChI=1S/C13H15N/c1-11-4-6-12(7-5-11)13(10-14)8-2-3-9-13/h4-7H,2-3,8-9H2,1H3

InChI Key

GTHMJIFNCGSBJT-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)C1(CCCC1)C#N

InChI

InChI=1S/C13H15N/c1-11-4-6-12(7-5-11)13(10-14)8-2-3-9-13/h4-7H,2-3,8-9H2,1H3

Property Name	Value
Molecular Formula	C13H15N1
Molecular Weight	185.12
AlogP	3.33
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	23.79
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H15N1

Molecular Weight

185.12

AlogP

3.33

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

23.79

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	68983-70-0
NORMAN SUSDAT
FDA SRS	ULS5W2DPR3
PubChem	98623
ChemSpider	89066.0

Resources

Reference

CAS NUMBER

68983-70-0

NORMAN SUSDAT

FDA SRS

ULS5W2DPR3

PubChem

98623

ChemSpider

89066.0

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-(4-METHYLPHENYL)CYCLOPENTANE-1-CARBONITRILE

Structure

Physicochemical Descriptors

Cross References